Numerical Modelling of Adsorption of Metallic Particles on Graphite Substrate Via Molecular Dynamics Simulation
H. Rafii-Tabar
Nano-Science Simulation Group, Centre for Numerical Modelling and Process Analysis, School of Computing and Mathematical Sciences, University of Greenwich, Woolwich Campus, Wellington Street, London SE18 6PF, UK
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A computer-based numerical modelling of the adsorption process of gas phase metallic particles on the surface of a graphite substrate has been performed via the application of molecular dynamics simulation method. The simulation relates to an extensive STM-based experiment performed in this field, and reproduces part of the experimental results. Both two-body and many-body inter-atomic potentials have been employed. A Morse-type potential describing the metal-carbon interactions at the interface was specifically formulated for this modelling. Intercalation of silver in graphite has been observed as well as the correct alignments of monomers, dimers and two-dimensional islands on the surface.
DOI: 10.12693/APhysPolA.93.343
PACS numbers: 02.60.Cb, 07.05.Tp, 68.55.-a, 81.05.Tp