Modelling

The common aim of the team « Modelling » of the DSI is to provide atomic or electronic level insights into a wide range of materials, in isolated, complexes or condensed phases. DSI’s computational team mainly focuses on the study of supported nanostructures, metals or molecules. Both substrate nanostructuration and nanostructure growth processes are investigated as much as possible in connection with the potential properties (transport, magnetism, reactivity, optics). This involves developing a computational chemistry and physical methodology and expanding the scale and efficiency to provide realistic simulations. Its skills extend therefore from first-principle methods to parametrized methods and classical atomistic numerical simulations. The knowledge of such a range of methodologies allow to treat various materials and phenomena like: surface atomic diffusion, growth processes, ordering in alloys and nanoalloys, adsorption of molecules, magnetism in systems of reduced dimensionality and transport properties in nanojunctions.

An important part of the work of the DSI’s computational team is also the calculation of properties directly comparable with experiment measurements such as X-ray absorption spectrum, X-ray photoemission spectroscopy and STM images.

Research Activities

Diffusion, Nucleation & Growth

Surface & Adsorbate Nanostructuration

Chemical Order and Electronic Structure in Alloys and Nanoalloys

Code Development

Methods

Classical Molecular Dynamics

Monte Carlo Simulations

Electronic Structure Calculations

Tools

Quantum Espresso

NWChem

Octopus

Team Members

Assistant professor, Surfaces and Interfaces (DSI)Olivier.Bengone@ipcms.unistra.fr
Tél: +33(0)3 88 10 71 08Bureau: 1027
Researcher, Surfaces and Interfaces (DSI)Herve.Bulou@ipcms.unistra.fr
Tél: +33(0)3 88 10 70 95Bureau: 1034
Researcher, Surfaces and Interfaces (DSI)Christine.Goyhenex@ipcms.unistra.fr
Tél: +33(0)3 88 10 70 97Bureau: 1033
Engineer, Surfaces and Interfaces (DSI)Fabrice.Maingot@ipcms.unistra.fr
Tél: +33(0)3 88 10 71 14Bureau: 1050
Voir la page personnelle
PhD student, Surfaces and Interfaces (DSI)mikael.takoutsin@ipcms.unistra.fr
Tél: +33(0)3 88 10 70 78Bureau: 1031

Recent publications :

1839302 ISRWITRA 2025 1 surface-science-reports 50 creator asc year 4739 https://www.ipcms.fr/plugins/zotpress/
%7B%22status%22%3A%22success%22%2C%22updateneeded%22%3Afalse%2C%22instance%22%3Afalse%2C%22meta%22%3A%7B%22request_last%22%3A0%2C%22request_next%22%3A0%2C%22used_cache%22%3Atrue%7D%2C%22data%22%3A%5B%7B%22key%22%3A%2289GPPKHK%22%2C%22library%22%3A%7B%22id%22%3A1839302%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Bulou%22%2C%22parsedDate%22%3A%222025%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%5B1%5D%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BH.%20Bulou%2C%20Numerical%20Modeling%20of%20Healthcare%20Materials%2C%20JOM%2077%20%282025%29%204301%26%23x2013%3B4311.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2Fs11837-025-07318-x%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2Fs11837-025-07318-x%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Numerical%20Modeling%20of%20Healthcare%20Materials%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Herv%5Cu00e9%22%2C%22lastName%22%3A%22Bulou%22%7D%5D%2C%22abstractNote%22%3A%22Healthcare%20materials%2C%20whether%20natural%20or%20synthetic%2C%20consist%20of%20intricate%20structures%20formed%20from%20simpler%20components.%20Due%20to%20their%20complex%20structure%2C%20composite%20materials%20are%20optimal%20for%20prosthetics%20as%20their%20properties%20may%20be%20adjusted%20to%20align%20with%20those%20of%20bone%2C%20hence%20promoting%20biointegration.%20For%20optimal%20efficacy%2C%20implants%20must%20be%20appropriately%20tailored%20to%20the%20host%2C%20requiring%20comprehensive%20control%20of%20both%20the%20implant%20design%20and%20its%20progression%20over%20time%20during%20utilization.%20For%20composite%20implants%2C%20it%20is%20essential%20to%20maintain%20material%20control%20at%20the%20macroscopic%20level%20during%20the%20shaping%20process%20while%20simultaneously%20ensuring%20the%20quality%20of%20the%20interface%2C%20which%20is%20influenced%20by%20nanoscale%20phenomena.%20This%20study%20demonstrates%20that%20the%20issue%20can%20be%20addressed%20using%20a%20multi-scale%20strategy%2C%20wherein%20numerical%20modeling%20serves%20as%20an%20effective%20tool.%20We%20describe%20the%20implementation%20of%20the%20approach%20and%20present%20the%20main%20methods%20and%20concepts%20involved%20in%20modeling%20composite%20biomaterials.%20Subsequently%2C%20we%20present%20a%20specific%20illustration%20of%20the%20protocol%20by%20discussing%20the%20initial%20phase%20of%20the%20recently%20developed%20%5Cu201cgrafting%20from%5Cu201d%20technique%20for%20fabricating%20implants%20using%20hybrid%20biomaterials.%22%2C%22date%22%3A%222025%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1007%5C%2Fs11837-025-07318-x%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2Fs11837-025-07318-x%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221543-1851%22%2C%22language%22%3A%22English%22%2C%22collections%22%3A%5B%22DEB5KWFS%22%2C%22ISRWITRA%22%5D%2C%22dateModified%22%3A%222026-01-08T14%3A16%3A08Z%22%7D%7D%2C%7B%22key%22%3A%22KCLZCVZA%22%2C%22library%22%3A%7B%22id%22%3A1839302%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Fetida%20et%20al.%22%2C%22parsedDate%22%3A%222025%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%5B1%5D%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BA.%20Fetida%2C%20O.%20Bengone%2C%20C.%20Goyhenex%2C%20F.%20Scheurer%2C%20R.%20Robles%2C%20N.%20Lorente%2C%20L.%20Limot%2C%20Molecular%20spin-probe%20sensing%20of%20H-mediated%20changes%20in%20Co%20nanomagnets.%2C%20Science%20Advances%2011%20%282025%29%20eads1456.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1126%5C%2Fsciadv.ads1456%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1126%5C%2Fsciadv.ads1456%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Molecular%20spin-probe%20sensing%20of%20H-mediated%20changes%20in%20Co%20nanomagnets.%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Alex%22%2C%22lastName%22%3A%22Fetida%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Olivier%22%2C%22lastName%22%3A%22Bengone%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Christine%22%2C%22lastName%22%3A%22Goyhenex%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Fabrice%22%2C%22lastName%22%3A%22Scheurer%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Roberto%22%2C%22lastName%22%3A%22Robles%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Nicolas%22%2C%22lastName%22%3A%22Lorente%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Laurent%22%2C%22lastName%22%3A%22Limot%22%7D%5D%2C%22abstractNote%22%3A%22The%20influence%20of%20hydrogen%20on%20magnetization%20is%20of%20substantial%20interest%20to%20spintronics.%20Understanding%20and%20controlling%20this%20phenomenon%20at%20the%20atomic%20scale%2C%20in%20particular%20in%20nanoscale%20systems%2C%20is%20crucial.%20In%20this%20study%2C%20we%20used%20scanning%20tunneling%20microscopy%20%28STM%29%20combined%20with%20a%20nickelocene%20molecule%20to%20sense%20the%20spin%20of%20a%20hydrogen-loaded%20nanoscale%20Co%20island%20grown%20on%20Cu%28111%29.%20Magnetic%20exchange%20maps%20obtained%20from%20the%20molecular%20tip%20revealed%20the%20presence%20of%20a%20hydrogen%20superstructure%20and%20a%2090%5Cu00b0%20rotation%20of%20the%20magnetization%20compared%20to%20the%20pristine%20island.%20Ab%20initio%20calculations%20corroborate%20these%20observations%2C%20indicating%20that%20hydrogen%20hybridization%20with%20Co%20atoms%20on%20the%20island%20surface%20drives%20the%20spin%20reorientation%20of%20the%20island.%20This%20reorientation%20is%20further%20reinforced%20by%20hydrogen%20penetration%20into%20the%20island%20that%20locates%20at%20the%20Co%5C%2FCu%20interface.%20However%2C%20the%20subsurface%20sensitivity%20of%20the%20magnetic%20exchange%20maps%20indicates%20that%20this%20effect%20is%20limited.%20Our%20study%20provides%20valuable%20microscopic%20insights%20into%20the%20chemical%20control%20of%20magnetism%20at%20the%20nanoscale.%22%2C%22date%22%3A%222025%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1126%5C%2Fsciadv.ads1456%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22http%3A%5C%2F%5C%2Fdx.doi.org%5C%2F10.1126%5C%2Fsciadv.ads1456%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%222375-2548%22%2C%22language%22%3A%22English%22%2C%22collections%22%3A%5B%229USMFXMV%22%2C%22DEB5KWFS%22%2C%22ISRWITRA%22%5D%2C%22dateModified%22%3A%222026-01-06T16%3A25%3A32Z%22%7D%7D%5D%7D
[1]
H. Bulou, Numerical Modeling of Healthcare Materials, JOM 77 (2025) 4301–4311. https://doi.org/10.1007/s11837-025-07318-x.
[1]
A. Fetida, O. Bengone, C. Goyhenex, F. Scheurer, R. Robles, N. Lorente, L. Limot, Molecular spin-probe sensing of H-mediated changes in Co nanomagnets., Science Advances 11 (2025) eads1456. https://doi.org/10.1126/sciadv.ads1456.

1839302 ISRWITRA 2024 1 surface-science-reports 50 creator asc year 4739 https://www.ipcms.fr/plugins/zotpress/
%7B%22status%22%3A%22success%22%2C%22updateneeded%22%3Afalse%2C%22instance%22%3Afalse%2C%22meta%22%3A%7B%22request_last%22%3A0%2C%22request_next%22%3A0%2C%22used_cache%22%3Atrue%7D%2C%22data%22%3A%5B%7B%22key%22%3A%22D2DWCI2R%22%2C%22library%22%3A%7B%22id%22%3A1839302%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Fetida%20et%20al.%22%2C%22parsedDate%22%3A%222024%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%5B1%5D%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BA.%20Fetida%2C%20O.%20Bengone%2C%20M.%20Romeo%2C%20F.%20Scheurer%2C%20R.%20Robles%2C%20N.%20Lorente%2C%20L.%20Limot%2C%20Single-Spin%20Sensing%3A%20A%20Molecule-on-Tip%20Approach.%2C%20ACS%20Nano%2018%20%282024%29%2013829%26%23x2013%3B13835.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facsnano.4c02470%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facsnano.4c02470%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Single-Spin%20Sensing%3A%20A%20Molecule-on-Tip%20Approach.%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Alex%22%2C%22lastName%22%3A%22Fetida%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Olivier%22%2C%22lastName%22%3A%22Bengone%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Michelangelo%22%2C%22lastName%22%3A%22Romeo%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Fabrice%22%2C%22lastName%22%3A%22Scheurer%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Roberto%22%2C%22lastName%22%3A%22Robles%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Nicolas%22%2C%22lastName%22%3A%22Lorente%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Laurent%22%2C%22lastName%22%3A%22Limot%22%7D%5D%2C%22abstractNote%22%3A%22Magnetometry%20plays%20a%20pivotal%20role%20in%20addressing%20the%20requirements%20of%20ultradense%20storage%20technology%20and%20overcoming%20challenges%20associated%20with%20downscaled%20spin%20qubits.%20A%20promising%20approach%20for%20atomic-scale%20single-spin%20sensing%20involves%20utilizing%20a%20magnetic%20molecule%20as%20a%20spin%20sensor%2C%20although%20such%20a%20realization%20is%20still%20in%20its%20early%20stages.%20To%20tackle%20this%20challenge%20and%20underscore%20the%20potential%20of%20this%20method%2C%20we%20combined%20a%20nickelocene%20molecule%20with%20scanning%20tunneling%20microscopy%20to%20perform%20versatile%20spin-sensitive%20imaging%20of%20magnetic%20surfaces.%20We%20investigated%20model%20Co%20islands%20on%20Cu%28111%29%20of%20different%20thicknesses%20having%20variable%20magnetic%20properties.%20Our%20method%20demonstrates%20robustness%20and%20reproducibility%2C%20providing%20atomic-scale%20sensitivity%20to%20spin%20polarization%20and%20magnetization%20orientation%2C%20owing%20to%20a%20direct%20exchange%20coupling%20between%20the%20nickelocene-terminated%20tip%20and%20the%20Co%20surfaces.%20We%20showcase%20the%20accessibility%20of%20magnetic%20exchange%20maps%20using%20this%20technique%2C%20revealing%20unique%20signatures%20in%20magnetic%20corrugation%2C%20which%20are%20well%20described%20by%20computed%20spin-density%20maps.%20These%20advancements%20significantly%20improve%20our%20capacity%20to%20probe%20and%20visualize%20magnetism%20at%20the%20atomic%20level.%22%2C%22date%22%3A%222024%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Facsnano.4c02470%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22http%3A%5C%2F%5C%2Fdx.doi.org%5C%2F10.1021%5C%2Facsnano.4c02470%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221936-086X%22%2C%22language%22%3A%22English%22%2C%22collections%22%3A%5B%229USMFXMV%22%2C%22DEB5KWFS%22%2C%22ISRWITRA%22%5D%2C%22dateModified%22%3A%222026-01-08T15%3A49%3A53Z%22%7D%7D%5D%7D
[1]
A. Fetida, O. Bengone, M. Romeo, F. Scheurer, R. Robles, N. Lorente, L. Limot, Single-Spin Sensing: A Molecule-on-Tip Approach., ACS Nano 18 (2024) 13829–13835. https://doi.org/10.1021/acsnano.4c02470.

1839302 ISRWITRA 2022 1 surface-science-reports 50 creator asc year 4739 https://www.ipcms.fr/plugins/zotpress/
%7B%22status%22%3A%22success%22%2C%22updateneeded%22%3Afalse%2C%22instance%22%3Afalse%2C%22meta%22%3A%7B%22request_last%22%3A0%2C%22request_next%22%3A0%2C%22used_cache%22%3Atrue%7D%2C%22data%22%3A%5B%7B%22key%22%3A%223PUYJ7P8%22%2C%22library%22%3A%7B%22id%22%3A1839302%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Goyhenex%22%2C%22parsedDate%22%3A%222022%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%5B1%5D%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BC.%20Goyhenex%2C%20Rationalization%20of%20the%20sub-surface%20segregation%20in%20nanoalloys%20of%20weakly%20miscible%20metals.%2C%20Nanoscale%2014%20%282022%29%2016627%26%23x2013%3B16638.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1039%5C%2Fd2nr04364e%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1039%5C%2Fd2nr04364e%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Rationalization%20of%20the%20sub-surface%20segregation%20in%20nanoalloys%20of%20weakly%20miscible%20metals.%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Christine%22%2C%22lastName%22%3A%22Goyhenex%22%7D%5D%2C%22abstractNote%22%3A%22The%20origin%20of%20the%20stability%20of%20sub-surface%20precipitates%20in%20core-shell%20bimetallic%20nanoparticles%20is%20investigated%20from%20the%20perspective%20of%20atomic-size%20effects%20for%20systems%20where%20the%20core%20atoms%20have%20a%20size%20equal%20to%2C%20or%20lower%20than%2C%20the%20shell%20atoms.%20With%20the%20aim%20of%20providing%20more%20general%20assessments%2C%20a%20systematic%20study%20is%20proposed%20by%20considering%20three%20model%20systems%20combining%20weakly%20miscible%20metals%3A%20IrPd%20%28negligible%20lattice%20mismatch%2C%20Deltar%5C%2FrPd%20%3D%20-1%25%29%2C%20AuRh%20%28moderate%20lattice%20mismatch%2C%20Deltar%5C%2FrAu%20%3D%20-7%25%29%20and%20AuCo%20%28large%20lattice%20mismatch%2C%20Deltar%5C%2FrAu%20%3D%20-13%25%29.%20The%20main%20driving%20forces%20for%20sub-surface%20segregation%20and%20the%20characteristic%20core%20morphologies%20are%20quantified%20from%20the%20combination%20of%20Monte%20Carlo%20and%20quenched%20molecular%20dynamics%20simulations.%20The%20preferential%20occupation%20of%20the%20sub-surface%20shell%20by%20an%20impurity%20of%20Ir%20or%20%28Co%20or%20Rh%29%20in%20a%20Pd%20or%20Au%20nanoparticle%2C%20respectively%2C%20in%20particular%20at%20the%20sub-vertex%20sites%2C%20is%20found%20to%20be%20a%20common%20feature%20in%20these%20dilute%20nanosystems.%20With%20the%20help%20of%20a%20model%20of%20the%20decomposition%20of%20the%20segregation%20enthalpies%2C%20it%20is%20shown%20that%20the%20dominant%20driving%20forces%20leading%20to%20the%20preferential%20sub-surface%20segregation%20at%20the%20vertex%20sites%20can%20be%20very%20different%20from%20one%20system%20to%20another%3A%20atomic%20size%20%28AuCo%2C%20large%20lattice%20mismatch%29%2C%20coupled%20alloy-size-cohesion%20%28AuRh%2C%20moderate%20lattice%20mismatch%29%20or%20coupled%20alloy-cohesion%20%28IrPd%2C%20negligible%20lattice%20mismatch%29%20effects.%20As%20a%20consequence%2C%20in%20the%20core-shell%20nanoalloys%2C%20in%20the%20first%20stage%20of%20enrichment%20of%20an%20Au%20nanoparticle%20with%20Co%20or%20Rh%20core%20atoms%2C%20or%20a%20Pd%20nanoparticle%20with%20Ir%20core%20atoms%2C%20all%20the%20equilibrium%20structures%20consist%20of%20similar%20off-center%20solute%20clusters%20anchored%20at%20sub-vertex%20sites%2C%20and%20this%20is%20regardless%20of%20the%20lattice%20mismatch.%22%2C%22date%22%3A%222022%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1039%5C%2Fd2nr04364e%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22http%3A%5C%2F%5C%2Fdx.doi.org%5C%2F10.1039%5C%2Fd2nr04364e%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%222040-3372%22%2C%22language%22%3A%22English%22%2C%22collections%22%3A%5B%22DEB5KWFS%22%2C%22ISRWITRA%22%5D%2C%22dateModified%22%3A%222026-01-08T16%3A08%3A14Z%22%7D%7D%2C%7B%22key%22%3A%22EPE44Y9Y%22%2C%22library%22%3A%7B%22id%22%3A1839302%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Ramnarain%20et%20al.%22%2C%22parsedDate%22%3A%222022%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%5B1%5D%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BV.%20Ramnarain%2C%20T.%20Georges%2C%20N.%20Ortiz%20Pena%2C%20D.%20Ihiawakrim%2C%20M.%20Longuinho%2C%20H.%20Bulou%2C%20C.%20Gervais%2C%20C.%20Sanchez%2C%20T.%20Azais%2C%20O.%20Ersen%2C%20Monitoring%20of%20CaCO3%20Nanoscale%20Structuration%20through%20Real-Time%20Liquid%20Phase%20Transmission%20Electron%20Microscopy%20and%20Hyperpolarized%20NMR%2C%20Journal%20of%20the%20American%20Chemical%20Society%20144%20%282022%29%2015236%26%23x2013%3B15251.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Fjacs.2c05731%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Fjacs.2c05731%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Monitoring%20of%20CaCO3%20Nanoscale%20Structuration%20through%20Real-Time%20Liquid%20Phase%20Transmission%20Electron%20Microscopy%20and%20Hyperpolarized%20NMR%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Vinavadini%22%2C%22lastName%22%3A%22Ramnarain%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Tristan%22%2C%22lastName%22%3A%22Georges%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Nathaly%22%2C%22lastName%22%3A%22Ortiz%20Pena%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Dris%22%2C%22lastName%22%3A%22Ihiawakrim%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Mariana%22%2C%22lastName%22%3A%22Longuinho%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Herve%22%2C%22lastName%22%3A%22Bulou%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Christel%22%2C%22lastName%22%3A%22Gervais%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Clement%22%2C%22lastName%22%3A%22Sanchez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Thierry%22%2C%22lastName%22%3A%22Azais%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ovidiu%22%2C%22lastName%22%3A%22Ersen%22%7D%5D%2C%22abstractNote%22%3A%22Calcium%20carbonate%20%28CaCO3%29%20is%20one%20of%20the%20most%20significant%20biominerals%20in%20nature.%20Living%20organisms%20are%20able%20to%20control%20its%20biomineralization%20by%20means%20of%20an%20organic%20matrix%20to%20tailor%20a%20myriad%20of%20hybrid%20functional%20materials.%20The%20soluble%20organic%20components%20are%20often%20proteins%20rich%20in%20acidic%20amino-acids%20such%20as%20L-%20aspartic%20acid.%20While%20several%20studies%20have%20demonstrated%20the%20influence%20of%20amino%20acids%20on%20the%20crystallization%20of%20calcium%20carbonate%2C%20nanoscopic%20insight%20of%20their%20impact%20on%20CaCO3%20mineralization%2C%20in%20particular%20at%20the%20early%20stages%2C%20is%20still%20lacking.%20Herein%2C%20we%20implement%20liquid%20phase-transmission%20electron%20micros-copy%20%28LP-TEM%29%20in%20order%20to%20visualize%20in%20real-time%20and%20at%20the%20nanoscale%20the%20prenucleation%20stages%20of%20CaCO3%20formation.%20We%20observe%20that%20L-aspartic%20acid%20favors%20the%20formation%20of%20individual%20and%20aggregated%20prenucleation%20clusters%20which%20are%20found%20stable%20for%20several%20minutes%20before%20the%20transformation%20into%20amorphous%20nanoparticles.%20Combination%20with%20hyperpolarized%20solid%20state%20nuclear%20magnetic%20resonance%20%28DNP%20NMR%29%20and%20density%20functional%20theory%20%28DFT%29%20calculations%20allow%20shedding%20l%20i%20g%20h%20t%20on%20the%20underlying%20mechanism%20at%20the%20prenucleation%20stage.%20The%20promoting%20nature%20ofL-aspartic%20acid%20with%20respect%20to%20prenucleation%20clusters%20is%20explained%20by%20specific%20interactions%20with%20both%20Ca2%2B%20and%20carbonates%20and%20the%20stabilization%20of%20the%20Ca2%2B-CO32-%5C%2FHCO3-%20ion%20pairs%20favoring%20the%20formation%20and%20stabilization%20of%20the%20CaCO%283%29transient%20precursors.%20The%20study%20of%20prenucleation%20stages%20of%20mineral%20formation%20by%20the%20combination%20of%20in%20situ%20LP-TEM%2C%20advanced%20analytical%20techniques%20%28including%20hyperpolarized%20solid-state%20NMR%29%2C%20and%20numerical%20modeling%20allows%20the%20real-time%20monitoring%20of%20prenucleation%20species%20formation%20and%20evolution%20and%20the%20comprehension%20of%20their%20relative%20stability%20.%22%2C%22date%22%3A%222022%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Fjacs.2c05731%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22http%3A%5C%2F%5C%2Fdx.doi.org%5C%2F10.1021%5C%2Fjacs.2c05731%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%220002-7863%22%2C%22language%22%3A%22English%22%2C%22collections%22%3A%5B%226739WBV7%22%2C%22DEB5KWFS%22%2C%22ISRWITRA%22%2C%22WJDNKBGA%22%5D%2C%22dateModified%22%3A%222026-01-08T16%3A12%3A31Z%22%7D%7D%5D%7D
[1]
C. Goyhenex, Rationalization of the sub-surface segregation in nanoalloys of weakly miscible metals., Nanoscale 14 (2022) 16627–16638. https://doi.org/10.1039/d2nr04364e.
[1]
V. Ramnarain, T. Georges, N. Ortiz Pena, D. Ihiawakrim, M. Longuinho, H. Bulou, C. Gervais, C. Sanchez, T. Azais, O. Ersen, Monitoring of CaCO3 Nanoscale Structuration through Real-Time Liquid Phase Transmission Electron Microscopy and Hyperpolarized NMR, Journal of the American Chemical Society 144 (2022) 15236–15251. https://doi.org/10.1021/jacs.2c05731.

1839302 ISRWITRA 2021 1 surface-science-reports 50 creator asc year 4739 https://www.ipcms.fr/plugins/zotpress/
%7B%22status%22%3A%22success%22%2C%22updateneeded%22%3Afalse%2C%22instance%22%3Afalse%2C%22meta%22%3A%7B%22request_last%22%3A0%2C%22request_next%22%3A0%2C%22used_cache%22%3Atrue%7D%2C%22data%22%3A%5B%7B%22key%22%3A%22P7XJ3YDU%22%2C%22library%22%3A%7B%22id%22%3A1839302%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Bindech%20et%20al.%22%2C%22parsedDate%22%3A%222021%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%5B1%5D%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BO.%20Bindech%2C%20C.%20Goyhenex%2C%20E.%20Gaudry%2C%20A%20tight-binding%20atomistic%20approach%20for%20point%20defects%20and%20surfaces%20applied%20to%20the%20o-Al13Co4%20quasicrystalline%20approximant%2C%20Computational%20Materials%20Science%20200%20%282021%29%20110826.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.commatsci.2021.110826%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.commatsci.2021.110826%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22A%20tight-binding%20atomistic%20approach%20for%20point%20defects%20and%20surfaces%20applied%20to%20the%20o-Al13Co4%20quasicrystalline%20approximant%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22O.%22%2C%22lastName%22%3A%22Bindech%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Christine%22%2C%22lastName%22%3A%22Goyhenex%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22E.%22%2C%22lastName%22%3A%22Gaudry%22%7D%5D%2C%22abstractNote%22%3A%22We%20implemented%20an%20N-body%20potential%20for%20the%20Al-Co%20interactions%20and%20applied%20it%20to%20the%20o-Al13Co4%20quasicrystalline%20approximant.%20We%20show%20its%20ability%20to%20model%20this%20complex%20compound%20in%20the%20presence%20of%20point%20and%20extended%20defects%20%28atomic%20vacancies%20and%20surfaces%29.%20The%20importance%20of%20stress%20relaxation%20in%20vacancy%20formation%20is%20highlighted%20through%20the%20mapping%20of%20local%20pressures%20in%20the%20bulk%20compound.%20Thanks%20to%20the%20many%20body%20character%20of%20the%20potential%2C%20the%20surfaces%20could%20be%20investigated%20which%20was%20not%20done%20before%20in%20atomistic%20studies%20of%20this%20complex%20phase.%20Our%20classical%20simulations%20point%20up%20the%20competition%20between%20preserving%20the%20cohesion%20by%20minimizing%20the%20number%20of%20broken%20bonds%20and%20avoiding%20the%20presence%20of%20Co%20atoms%20at%20the%20surface.%20This%20study%20opens%20the%20way%20to%20large%20scale%20simulations%20of%20phenomena%20involving%20complex%20metallic%20alloys%20in%20particular%20at%20their%20surfaces.%22%2C%22date%22%3A%222021%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.commatsci.2021.110826%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22http%3A%5C%2F%5C%2Fdx.doi.org%5C%2F10.1016%5C%2Fj.cplett.2021.138888%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%220927-0256%22%2C%22language%22%3A%22English%22%2C%22collections%22%3A%5B%22DEB5KWFS%22%2C%22ISRWITRA%22%5D%2C%22dateModified%22%3A%222026-02-02T13%3A17%3A25Z%22%7D%7D%2C%7B%22key%22%3A%22Z5FUSPXJ%22%2C%22library%22%3A%7B%22id%22%3A1839302%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Bulou%20et%20al.%22%2C%22parsedDate%22%3A%222021%22%2C%22numChildren%22%3A0%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%5B1%5D%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BH.%20Bulou%2C%20L.%20Joly%2C%20J.-M.%20Mariot%2C%20F.%20Scheurer%2C%20Magnetism%20and%20Accelerator-Based%20Light%20Sources%2C%202021.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2F978-3-030-64623-3%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2F978-3-030-64623-3%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22book%22%2C%22title%22%3A%22Magnetism%20and%20Accelerator-Based%20Light%20Sources%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Herv%5Cu00e9%22%2C%22lastName%22%3A%22Bulou%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Lo%5Cu00efc%22%2C%22lastName%22%3A%22Joly%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jean-Michel%22%2C%22lastName%22%3A%22Mariot%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Fabrice%22%2C%22lastName%22%3A%22Scheurer%22%7D%5D%2C%22abstractNote%22%3A%22Proceedings%20of%20the%207th%20International%20School%20%5Cu2018%5Cu2018Synchrotron%20Radiation%20and%20Magnetism%26%23039%3B%26%23039%3B%2C%20Mittelwihr%20%28France%29%202018%22%2C%22date%22%3A%222021%22%2C%22originalDate%22%3A%22%22%2C%22originalPublisher%22%3A%22%22%2C%22originalPlace%22%3A%22%22%2C%22format%22%3A%22%22%2C%22ISBN%22%3A%22978-3-030-64622-6%22%2C%22DOI%22%3A%22%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1007%5C%2F978-3-030-64623-3%22%2C%22ISSN%22%3A%22%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%229USMFXMV%22%2C%22DEB5KWFS%22%2C%22ISRWITRA%22%2C%22IUWT6S8X%22%2C%22UVN4N32C%22%2C%22ZN5EITAC%22%5D%2C%22dateModified%22%3A%222026-02-02T13%3A20%3A44Z%22%7D%7D%2C%7B%22key%22%3A%22IYA8LGFZ%22%2C%22library%22%3A%7B%22id%22%3A1839302%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Cao%20et%20al.%22%2C%22parsedDate%22%3A%222021%22%2C%22numChildren%22%3A2%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%5B1%5D%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BS.%20Cao%2C%20A.%20Ros%26%23x142%3Bawska%2C%20B.%20Doppagne%2C%20M.%20Romeo%2C%20M.%20F%26%23xE9%3Bron%2C%20F.%20Ch%26%23xE9%3Brioux%2C%20H.%20Bulou%2C%20F.%20Scheurer%2C%20G.%20Schull%2C%20Energy%20funnelling%20within%20multichromophore%20architectures%20monitored%20with%20subnanometre%20resolution%2C%20Nature%20Chemistry%2013%20%282021%29%20766%26%23x2013%3B770.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1038%5C%2Fs41557-021-00697-z%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1038%5C%2Fs41557-021-00697-z%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Energy%20funnelling%20within%20multichromophore%20architectures%20monitored%20with%20subnanometre%20resolution%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Shuiyan%22%2C%22lastName%22%3A%22Cao%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Anna%22%2C%22lastName%22%3A%22Ros%5Cu0142awska%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Benjamin%22%2C%22lastName%22%3A%22Doppagne%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Michelangelo%22%2C%22lastName%22%3A%22Romeo%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Michel%22%2C%22lastName%22%3A%22F%5Cu00e9ron%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Fr%5Cu00e9d%5Cu00e9ric%22%2C%22lastName%22%3A%22Ch%5Cu00e9rioux%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Herv%5Cu00e9%22%2C%22lastName%22%3A%22Bulou%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Fabrice%22%2C%22lastName%22%3A%22Scheurer%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Guillaume%22%2C%22lastName%22%3A%22Schull%22%7D%5D%2C%22abstractNote%22%3A%22The%20funnelling%20of%20energy%20within%20multichromophoric%20assemblies%20is%20at%20the%20heart%20of%20the%20efficient%20conversion%20of%20solar%20energy%20by%20plants.%20The%20detailed%20mechanisms%20of%20this%20process%20are%20still%20actively%20debated%20as%20they%20rely%20on%20complex%20interactions%20between%20a%20large%20number%20of%20chromophores%20and%20their%20environment.%20Here%20we%20used%20luminescence%20induced%20by%20scanning%20tunnelling%20microscopy%20to%20probe%20model%20multichromophoric%20structures%20assembled%20on%20a%20surface.%20Mimicking%20strategies%20developed%20by%20photosynthetic%20systems%2C%20individual%20molecules%20were%20used%20as%20ancillary%2C%20passive%20or%20blocking%20elements%20to%20promote%20and%20direct%20resonant%20energy%20transfer%20between%20distant%20donor%20and%20acceptor%20units.%20As%20it%20relies%20on%20organic%20chromophores%20as%20the%20elementary%20components%2C%20this%20approach%20constitutes%20a%20powerful%20model%20to%20address%20fundamental%20physical%20processes%20at%20play%20in%20natural%20light-harvesting%20complexes.%22%2C%22date%22%3A%222021%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1038%5C%2Fs41557-021-00697-z%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1038%5C%2Fs41557-021-00697-z%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221755-4349%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%229USMFXMV%22%2C%22DEB5KWFS%22%2C%22ISRWITRA%22%5D%2C%22dateModified%22%3A%222026-02-02T13%3A23%3A56Z%22%7D%7D%5D%7D
[1]
O. Bindech, C. Goyhenex, E. Gaudry, A tight-binding atomistic approach for point defects and surfaces applied to the o-Al13Co4 quasicrystalline approximant, Computational Materials Science 200 (2021) 110826. https://doi.org/10.1016/j.commatsci.2021.110826.
[1]
H. Bulou, L. Joly, J.-M. Mariot, F. Scheurer, Magnetism and Accelerator-Based Light Sources, 2021. https://doi.org/10.1007/978-3-030-64623-3.
[1]
S. Cao, A. Rosławska, B. Doppagne, M. Romeo, M. Féron, F. Chérioux, H. Bulou, F. Scheurer, G. Schull, Energy funnelling within multichromophore architectures monitored with subnanometre resolution, Nature Chemistry 13 (2021) 766–770. https://doi.org/10.1038/s41557-021-00697-z.

1839302 ISRWITRA 2020 1 surface-science-reports 50 creator asc year 4739 https://www.ipcms.fr/plugins/zotpress/
%7B%22status%22%3A%22success%22%2C%22updateneeded%22%3Afalse%2C%22instance%22%3Afalse%2C%22meta%22%3A%7B%22request_last%22%3A0%2C%22request_next%22%3A0%2C%22used_cache%22%3Atrue%7D%2C%22data%22%3A%5B%7B%22key%22%3A%22QBRMSZVB%22%2C%22library%22%3A%7B%22id%22%3A1839302%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Doppagne%20et%20al.%22%2C%22parsedDate%22%3A%222020%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%5B1%5D%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BB.%20Doppagne%2C%20T.%20Neuman%2C%20R.%20Soria-Martinez%2C%20L.E.P.%20L%26%23xF3%3Bpez%2C%20H.%20Bulou%2C%20M.%20Romeo%2C%20S.%20Berciaud%2C%20F.%20Scheurer%2C%20J.%20Aizpurua%2C%20G.%20Schull%2C%20Single-molecule%20tautomerization%20tracking%20through%20space-%20and%20time-resolved%20fluorescence%20spectroscopy%2C%20Nature%20Nanotechnology%20%282020%29.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1038%5C%2Fs41565-019-0620-x%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1038%5C%2Fs41565-019-0620-x%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Single-molecule%20tautomerization%20tracking%20through%20space-%20and%20time-resolved%20fluorescence%20spectroscopy%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Benjamin%22%2C%22lastName%22%3A%22Doppagne%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Tom%5Cu00e1%5Cu0161%22%2C%22lastName%22%3A%22Neuman%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ruben%22%2C%22lastName%22%3A%22Soria-Martinez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Luis%20E.%20Parra%22%2C%22lastName%22%3A%22L%5Cu00f3pez%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Herv%5Cu00e9%22%2C%22lastName%22%3A%22Bulou%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Michelangelo%22%2C%22lastName%22%3A%22Romeo%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22St%5Cu00e9phane%22%2C%22lastName%22%3A%22Berciaud%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Fabrice%22%2C%22lastName%22%3A%22Scheurer%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Javier%22%2C%22lastName%22%3A%22Aizpurua%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Guillaume%22%2C%22lastName%22%3A%22Schull%22%7D%5D%2C%22abstractNote%22%3A%22Tautomerization%2C%20the%20interconversion%20between%20two%20constitutional%20molecular%20isomers%2C%20is%20ubiquitous%20in%20nature1%2C%20plays%20a%20major%20role%20in%20chemistry2%20and%20is%20perceived%20as%20an%20ideal%20switch%20function%20for%20emerging%20molecular-scale%20devices3.%20Within%20free-base%20porphyrin4%2C%20porphycene5%20or%20phthalocyanine6%2C%20this%20process%20involves%20the%20concerted%20or%20sequential%20hopping%20of%20the%20two%20inner%20hydrogen%20atoms%20between%20equivalent%20nitrogen%20sites%20of%20the%20molecular%20cavity.%20Electronic%20and%20vibronic%20changes6%20that%20result%20from%20this%20NH%20tautomerization%2C%20as%20well%20as%20details%20of%20the%20switching%20mechanism%2C%20were%20extensively%20studied%20with%20optical%20spectroscopies%2C%20even%20with%20single-molecule%20sensitivity7.%20The%20influence%20of%20atomic-scale%20variations%20of%20the%20molecular%20environment%20and%20submolecular%20spatial%20resolution%20of%20the%20tautomerization%20could%20only%20be%20investigated%20using%20scanning%20probe%20microscopes3%2C8%5Cu201311%2C%20at%20the%20expense%20of%20detailed%20information%20provided%20by%20optical%20spectroscopies.%20Here%2C%20we%20combine%20these%20two%20approaches%2C%20scanning%20tunnelling%20microscopy%20%28STM%29%20and%20fluorescence%20spectroscopy12%5Cu201315%2C%20to%20study%20the%20tautomerization%20within%20individual%20free-base%20phthalocyanine%20%28H2Pc%29%20molecules%20deposited%20on%20a%20NaCl-covered%20Ag%28111%29%20single-crystal%20surface.%20STM-induced%20fluorescence%20%28STM-F%29%20spectra%20exhibit%20duplicate%20features%20that%20we%20assign%20to%20the%20emission%20of%20the%20two%20molecular%20tautomers.%20We%20support%20this%20interpretation%20by%20comparing%20hyper-resolved%20fluorescence%20maps15%5Cu201318%28HRFMs%29%20of%20the%20different%20spectral%20contributions%20with%20simulations%20that%20account%20for%20the%20interaction%20between%20molecular%20excitons%20and%20picocavity%20plasmons19.%20We%20identify%20the%20orientation%20of%20the%20molecular%20optical%20dipoles%2C%20determine%20the%20vibronic%20fingerprint%20of%20the%20tautomers%20and%20probe%20the%20influence%20of%20minute%20changes%20in%20their%20atomic-scale%20environment.%20Time-correlated%20fluorescence%20measurements%20allow%20us%20to%20monitor%20the%20tautomerization%20events%20and%20to%20associate%20the%20proton%20dynamics%20to%20a%20switching%20two-level%20system.%20Finally%2C%20optical%20spectra%20acquired%20with%20the%20tip%20located%20at%20a%20nanometre-scale%20distance%20from%20the%20molecule%20show%20that%20the%20tautomerization%20reaction%20occurs%20even%20when%20the%20tunnelling%20current%20does%20not%20pass%20through%20the%20molecule.%20Together%20with%20other%20observations%2C%20this%20remote%20excitation%20indicates%20that%20the%20excited%20state%20of%20the%20molecule%20is%20involved%20in%20the%20tautomerization%20reaction%20path.%22%2C%22date%22%3A%222020%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1038%5C%2Fs41565-019-0620-x%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1038%5C%2Fs41565-019-0620-x%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221748-3395%22%2C%22language%22%3A%22%22%2C%22collections%22%3A%5B%229USMFXMV%22%2C%22DEB5KWFS%22%2C%22ISRWITRA%22%2C%22N8397DCZ%22%2C%22UVN4N32C%22%5D%2C%22dateModified%22%3A%222022-02-22T16%3A23%3A12Z%22%7D%7D%5D%7D
[1]
B. Doppagne, T. Neuman, R. Soria-Martinez, L.E.P. López, H. Bulou, M. Romeo, S. Berciaud, F. Scheurer, J. Aizpurua, G. Schull, Single-molecule tautomerization tracking through space- and time-resolved fluorescence spectroscopy, Nature Nanotechnology (2020). https://doi.org/10.1038/s41565-019-0620-x.

1839302 ISRWITRA 2019 1 surface-science-reports 50 creator asc year 4739 https://www.ipcms.fr/plugins/zotpress/
%7B%22status%22%3A%22success%22%2C%22updateneeded%22%3Afalse%2C%22instance%22%3Afalse%2C%22meta%22%3A%7B%22request_last%22%3A0%2C%22request_next%22%3A0%2C%22used_cache%22%3Atrue%7D%2C%22data%22%3A%5B%7B%22key%22%3A%22URREV93F%22%2C%22library%22%3A%7B%22id%22%3A1839302%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Eone%20et%20al.%22%2C%22parsedDate%22%3A%222019%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%5B1%5D%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BJ.R.%20Eone%20II%2C%20O.M.%20Bengone%2C%20C.%20Goyhenex%2C%20Unraveling%20Finite%20Size%20Effects%20on%20Magnetic%20Properties%20of%20Cobalt%20Nanoparticles%2C%20Journal%20of%20Physical%20Chemistry%20C%20123%20%282019%29%204531%26%23x2013%3B4539.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facs.jpcc.8b11763%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facs.jpcc.8b11763%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Unraveling%20Finite%20Size%20Effects%20on%20Magnetic%20Properties%20of%20Cobalt%20Nanoparticles%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jacques%20R.%2C%20II%22%2C%22lastName%22%3A%22Eone%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Olivier%20M.%22%2C%22lastName%22%3A%22Bengone%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Christine%22%2C%22lastName%22%3A%22Goyhenex%22%7D%5D%2C%22abstractNote%22%3A%22Using%20first%20principle%20calculations%2C%20the%20problem%20of%20scaling%20magnetic%20properties%20in%20nanoparticles%20is%20addressed.%20To%20this%20aim%2C%20the%20local%20electronic%20structure%20is%20characterized%20in%20cobalt%20quasi-spherical%20magnetic%20nanoparticles%2C%20in%20a%20large%20size%20range%2C%20from%200.5%20to%202%20nm%20diameter.%20First%2C%20specific%20patterns%20of%20the%20magnitude%20of%20local%20spin%20magnetic%20moments%20are%20evidenced%20depending%20on%20the%20shape%20and%20the%20size%20of%20the%20nanoparticles.%20Then%20effects%20of%20local%20structural%20environment%20%28atomic%20coordination%2C%20structural%20deformations%2C%20finite%20size%20effects%2C%20shape%20changes%29%20are%20unraveled.%20In%20small%20icosahedral%20nanoparticles%2C%20the%20local%20spin%20magnetic%20moment%20is%20found%20to%20decrease%20from%20the%20surface%20to%20the%20center.%20General%20rules%20driving%20charge%20transfers%20are%20observed%20whereby%20donor%20atomic%20sites%20are%20exclusively%20subsurface%20atoms%20and%20more%20unexpected%20vertex%20surface%20atomic%20sites.%20The%20variation%20of%20the%20magnetic%20moment%20is%20driven%20by%20the%20coupling%20between%20cluster%20microstructure%20and%20complex%20hybridization%20effects.%20In%20larger%20truncated%20octahedral%20clusters%2C%20whereas%20some%20properties%20are%20still%20found%20%28quasi-zero%20interatomic%20site%20charge%20transfer%2C%20the%20reversal%20from%20antiferromagnetic%20to%20ferromagnetic%20coupling%20of%20electronic%20sp%20states%20with%20d%20states%20at%20vertex%20atomic%20sites%29%2C%20others%20vary%20such%20as%20the%20behavior%20of%20the%20local%20spin%20magnetic%20moment%20which%20now%20presents%20weak%20oscillations.%22%2C%22date%22%3A%222019%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Facs.jpcc.8b11763%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22http%3A%5C%2F%5C%2Fdx.doi.org%5C%2F10.1021%5C%2Facs.jpcc.8b11763%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221932-7447%22%2C%22language%22%3A%22English%22%2C%22collections%22%3A%5B%22DEB5KWFS%22%2C%22ISRWITRA%22%5D%2C%22dateModified%22%3A%222019-04-12T15%3A14%3A55Z%22%7D%7D%2C%7B%22key%22%3A%22SXB48GHQ%22%2C%22library%22%3A%7B%22id%22%3A1839302%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Rastei%20et%20al.%22%2C%22parsedDate%22%3A%222019%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%5B1%5D%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BM.V.%20Rastei%2C%20A.%20Craciun%2C%20M.%20El%20Abbassi%2C%20M.%20Diebold%2C%20P.%20Cotte%2C%20O.%20Ersen%2C%20H.%20Bulou%2C%20J.-L.%20Gallani%2C%20Anisotropic%20Failure%20of%20sp%282%29-Hybrid%20Bonds%20in%20Graphene%20Sheets%2C%20Journal%20of%20Physical%20Chemistry%20C%20123%20%282019%29%2028469%26%23x2013%3B28476.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-ItemURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facs.jpcc.9b08680%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facs.jpcc.9b08680%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Anisotropic%20Failure%20of%20sp%282%29-Hybrid%20Bonds%20in%20Graphene%20Sheets%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Mircea%20V.%22%2C%22lastName%22%3A%22Rastei%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22A.%22%2C%22lastName%22%3A%22Craciun%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22M.%22%2C%22lastName%22%3A%22El%20Abbassi%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22M.%22%2C%22lastName%22%3A%22Diebold%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22P.%22%2C%22lastName%22%3A%22Cotte%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Ovidiu%22%2C%22lastName%22%3A%22Ersen%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Herv%5Cu00e9%22%2C%22lastName%22%3A%22Bulou%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jean-Louis%22%2C%22lastName%22%3A%22Gallani%22%7D%5D%2C%22abstractNote%22%3A%22A%20combined%20atomic%20force%20microscopy%20and%20theoretical%20study%20reveals%20preferred%20fracture%20directions%20in%20the%20topmost%20graphene%20sheets%20of%20mechanically%20exfoliated%20graphite.%20Fractures%20in%20the%20basal%20plane%20of%20single-crystal%20grains%20are%20found%20to%20depend%20on%20the%20applied%20stress%20direction%20and%20crystallographic%20orientation.%20Interatomic%20bonds%20that%20are%20aligned%20with%20the%20applied%20stress%20direction%20exhibit%20the%20largest%20resistance%20against%20fracture.%20The%20findings%20are%20modeled%20through%20an%20angle-dependent%20failure%20of%20sp%282%29-hybrid%20bonds%2C%20which%20results%20from%20a%20larger%20interatomic%20energy%20dispersion%20of%20sheared%20C-C%20bonds%22%2C%22date%22%3A%222019%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1021%5C%2Facs.jpcc.9b08680%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1021%5C%2Facs.jpcc.9b08680%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%221932-7447%22%2C%22language%22%3A%22English%22%2C%22collections%22%3A%5B%222DH6J37C%22%2C%226739WBV7%22%2C%22DEB5KWFS%22%2C%22IEGKATUQ%22%2C%22ISRWITRA%22%2C%22VRM2E3H6%22%5D%2C%22dateModified%22%3A%222021-04-30T14%3A22%3A10Z%22%7D%7D%5D%7D
[1]
J.R. Eone II, O.M. Bengone, C. Goyhenex, Unraveling Finite Size Effects on Magnetic Properties of Cobalt Nanoparticles, Journal of Physical Chemistry C 123 (2019) 4531–4539. https://doi.org/10.1021/acs.jpcc.8b11763.
[1]
M.V. Rastei, A. Craciun, M. El Abbassi, M. Diebold, P. Cotte, O. Ersen, H. Bulou, J.-L. Gallani, Anisotropic Failure of sp(2)-Hybrid Bonds in Graphene Sheets, Journal of Physical Chemistry C 123 (2019) 28469–28476. https://doi.org/10.1021/acs.jpcc.9b08680.

1839302 ISRWITRA 2018 1 surface-science-reports 50 creator asc year 4739 https://www.ipcms.fr/plugins/zotpress/
%7B%22status%22%3A%22success%22%2C%22updateneeded%22%3Afalse%2C%22instance%22%3Afalse%2C%22meta%22%3A%7B%22request_last%22%3A0%2C%22request_next%22%3A0%2C%22used_cache%22%3Atrue%7D%2C%22data%22%3A%5B%7B%22key%22%3A%22QBVP9ZMS%22%2C%22library%22%3A%7B%22id%22%3A1839302%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Doppagne%20et%20al.%22%2C%22parsedDate%22%3A%222018%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%26lt%3Bdiv%20class%3D%26quot%3Bcsl-bib-body%26quot%3B%20style%3D%26quot%3Bline-height%3A%201.35%3B%20%26quot%3B%26gt%3B%5Cn%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-entry%26quot%3B%20style%3D%26quot%3Bclear%3A%20left%3B%20%26quot%3B%26gt%3B%5Cn%20%20%20%20%26lt%3Bdiv%20class%3D%26quot%3Bcsl-left-margin%26quot%3B%20style%3D%26quot%3Bfloat%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%201em%3B%26quot%3B%26gt%3B%5B1%5D%26lt%3B%5C%2Fdiv%26gt%3B%26lt%3Bdiv%20class%3D%26quot%3Bcsl-right-inline%26quot%3B%20style%3D%26quot%3Bmargin%3A%200%20.4em%200%201.5em%3B%26quot%3B%26gt%3BB.%20Doppagne%2C%20M.C.%20Chong%2C%20H.%20Bulou%2C%20A.%20Boeglin%2C%20F.%20Scheurer%2C%20G.%20Schull%2C%20Electrofluorochromism%20at%20the%20single-molecule%20level%2C%20Science%20361%20%282018%29%20251%26%23x2013%3B254.%20%26lt%3Ba%20class%3D%26%23039%3Bzp-DOIURL%26%23039%3B%20href%3D%26%23039%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1126%5C%2Fscience.aat1603%26%23039%3B%26gt%3Bhttps%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1126%5C%2Fscience.aat1603%26lt%3B%5C%2Fa%26gt%3B.%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%20%20%26lt%3B%5C%2Fdiv%26gt%3B%5Cn%26lt%3B%5C%2Fdiv%26gt%3B%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Electrofluorochromism%20at%20the%20single-molecule%20level%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Benjamin%22%2C%22lastName%22%3A%22Doppagne%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Michael%20C.%22%2C%22lastName%22%3A%22Chong%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Herv%5Cu00e9%22%2C%22lastName%22%3A%22Bulou%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Alex%22%2C%22lastName%22%3A%22Boeglin%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Fabrice%22%2C%22lastName%22%3A%22Scheurer%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Guillaume%22%2C%22lastName%22%3A%22Schull%22%7D%5D%2C%22abstractNote%22%3A%22The%20interplay%20between%20the%20oxidation%20state%20and%20the%20optical%20properties%20of%20molecules%20is%20important%20for%20applications%20in%20displays%2C%20sensors%2C%20and%20molecular-based%20memories.%20The%20fundamental%20mechanisms%20occurring%20at%20the%20level%20of%20a%20single%20molecule%20have%20been%20difficult%20to%20probe.%20We%20used%20a%20scanning%20tunneling%20microscope%20%28STM%29%20to%20characterize%20and%20control%20the%20fluorescence%20of%20a%20single%20zinc-phthalocyanine%20radical%20cation%20adsorbed%20on%20a%20sodium%20chloridecovered%20gold%20%28111%29%20sample.%20The%20neutral%20and%20oxidized%20states%20of%20the%20molecule%20were%20identified%20on%20the%20basis%20of%20their%20fluorescence%20spectra%2C%20which%20revealed%20very%20different%20emission%20energies%20and%20vibronic%20fingerprints.%20The%20emission%20of%20the%20charged%20molecule%20was%20controlled%20by%20tuning%20the%20thickness%20of%20the%20insulator%20and%20the%20plasmons%20localized%20at%20the%20apex%20of%20the%20STM%20tip.%20In%20addition%2C%20subnanometric%20variations%20of%20the%20tip%20position%20were%20used%20to%20investigate%20the%20charging%20and%20electroluminescence%20mechanisms.%22%2C%22date%22%3A%222018%22%2C%22section%22%3A%22%22%2C%22partNumber%22%3A%22%22%2C%22partTitle%22%3A%22%22%2C%22DOI%22%3A%2210.1126%5C%2Fscience.aat1603%22%2C%22citationKey%22%3A%22%22%2C%22url%22%3A%22http%3A%5C%2F%5C%2Fdx.doi.org%5C%2F10.1126%5C%2Fscience.aat1603%22%2C%22PMID%22%3A%22%22%2C%22PMCID%22%3A%22%22%2C%22ISSN%22%3A%220036-8075%22%2C%22language%22%3A%22English%22%2C%22collections%22%3A%5B%229USMFXMV%22%2C%22CHW2VGSR%22%2C%22DEB5KWFS%22%2C%22ISRWITRA%22%2C%22PVWR7FJK%22%5D%2C%22dateModified%22%3A%222021-10-20T12%3A57%3A12Z%22%7D%7D%5D%7D
[1]
B. Doppagne, M.C. Chong, H. Bulou, A. Boeglin, F. Scheurer, G. Schull, Electrofluorochromism at the single-molecule level, Science 361 (2018) 251–254. https://doi.org/10.1126/science.aat1603.

Diffusion, Nucleation & Growth

Surface & Adsorbate Nanostructuration

Chemical Order and Electronic Structure in Alloys and Nanoalloys