Most of the substrates used by the DSI’s experimental research teams consists of nanostructured substrates, i. e. reconstructured surfaces or vicinal ones. In this framework, DSI’s computational team studies the links between the nanostructuration and the stress at the surface or induced in the adsorbate layers by the heteroepitaxial process[1, 2, 3, 4]. Emphasis is given on determining the conditions controling the quality and the periodicity of the nanostructuration, in order to fully organize the supported nanostructures.