Séminaire CETHIL (présentiel - La Doua) : Transport properties of Nanostructures through Atomic Scale Computational Design

Joseph Kioseoglou
School of Physics, Department of Condensed Matter and Materials Physics, Aristotle University of Thessaloniki, 54124 Greece

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Numerous structural phenomena related with metallic nanoparticles (NPs) such as coalescence, sintering, segregation and aggregation are frequently observed and modeled using Molecular Dynamics (MD) and Monte Carlo (MC) methods. In addition, NP-surface interaction involves a variety of fundamental phenomena, providing a unique system for studying transport mechanisms. Ab initio as well as interatomic potential based MD and MC simulations are employed to investigate the structural, thermal and electronic properties of a variety of metallic NPs as well as 2D materials. The band structures and charge transfer of the nanoparticles supported on NWs and 2D materials are scrutinized in several cases through ab initio simulations of thousands of atoms.