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.


Classical Molecular Dynamics

Monte Carlo Simulations

Electronic Structure Calculations

Les membres de l’équipe

Maître de conférences, Surfaces et Interfaces (DSI)
Tél: +33(0)3 88 10 71 08Bureau: 1027
Chargé de Recherche, Surfaces et Interfaces (DSI)
Tél: +33(0)3 88 10 70 95Bureau: 1034
Chargée de Recherche, Surfaces et Interfaces (DSI)
Tél: +33(0)3 88 10 70 97Bureau: 1033
Ingénieur d'Etude, Surfaces et Interfaces (DSI)
Tél: +33(0)3 88 10 71 14Bureau: 1050
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Publications récentes :

C. Goyhenex, Rationalization of the sub-surface segregation in nanoalloys of weakly miscible metals., Nanoscale Early access (2022).
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.
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.
H. Bulou, L. Joly, J.-M. Mariot, F. Scheurer, Magnetism and Accelerator-Based Light Sources, 2021.
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 (2021) 1–5.
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).
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.
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.
B. Doppagne, M.C. Chong, H. Bulou, A. Boeglin, F. Scheurer, G. Schull, Electrofluorochromism at the single-molecule level, Science 361 (2018) 251–254.

Diffusion, Nucleation & Growth

Surface & Adsorbate Nanostructuration

Chemical Order and Electronic Structure in Alloys and Nanoalloys