Rafii-Tabar, H., Kamiyama, H. and Cross, Mark (1997) Molecular dynamics simulation of adsorption of Ag particles on a graphite substrate. Surface Science, 385 (1). pp. 187-199. ISSN 0039-6028 (doi:10.1016/S0039-6028(97)00262-8)

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Abstract

We have performed for the first time a molecular dynamics simulation of the adsorption of gas-phase Ag particles on a graphite substrate to provide an insight into the results of a comprehensive STM-based experiment on this system. Both pair-wise and many-body interatomic potentials have been employed, and a Morse-type Ag–C potential was specifically constructed to describe the interactions at the interface. Our simulation has successfully reproduced a significant portion of the experimental findings. We have also observed the intercalation of silver in graphite.

Item Type:	Article
Uncontrolled Keywords:	adsorption, beta-sites, graphite substrate, many-body potentials, molecular dynamics simulation, Morse Ag–C potential, nano-phase, scanning tunneling microscopy experiment, silver monomer and dimer
Subjects:	Q Science > QA Mathematics Q Science > QD Chemistry
Pre-2014 Departments:	School of Computing & Mathematical Sciences School of Computing & Mathematical Sciences > Centre for Numerical Modelling & Process Analysis School of Computing & Mathematical Sciences > Centre for Numerical Modelling & Process Analysis > Computational Science & Engineering Group
Related URLs:	Publisher
Last Modified:	14 Oct 2016 08:59
URI:	http://gala.gre.ac.uk/id/eprint/76

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