Titlebook: Atomic-Scale Modeling of Nanosystems and Nanostructured Materials; Carlo Massobrio,Hervé Bulou,Christine Goyhenex Book 2010 Springer-Verla

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Introduction: American Fiction Abroad,nderlying our results is fully elucidated and validated through a detailed description of the interatomic potential construction, the molecular dynamics method, and the strategy for an effective search of the diffusion paths. This scheme allows to capture the diffusion mechanisms on both the short a

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https://doi.org/10.1007/978-3-030-46530-8 networks exhibiting intermediate range order and those purely disordered at any length scale. Concerning our theoretical approach, we rely on density functional theory and first-principles molecular dynamics to follow the time trajectories at finite temperature of these networks and obtain statisti

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Weak Chemical Interaction and van der Waals Forces: A Combined Density Functional and Intermoleculadipolar approximation in a perturbation theory. We apply this model to a reference system for weak interactions, i.e., the interaction between two planes of graphene. In the framework of a minimal basis set that describes each independent system and the weak chemical repulsion, we show that it is ne

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Surface Diffusion on Inhomogeneous Surfaces,nderlying our results is fully elucidated and validated through a detailed description of the interatomic potential construction, the molecular dynamics method, and the strategy for an effective search of the diffusion paths. This scheme allows to capture the diffusion mechanisms on both the short a

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Electronic, Magnetic and Spectroscopic Properties of Vanadium, Chromium and Manganese Nanostructure contact with Fe, Co or Ni a competition between the intrinsic non-ferromagnetic behaviour of Cr and the induced ferromagnetic polarization arising from the strong ferromagnet leads to complicated magnetic maps. Also the magnetic behaviour of manganese is non-trivial. The bulk magnetic behaviour is