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Molecular dynamics simulation of adsorption of Ag particles on a graphite substrate

Molecular dynamics simulation of adsorption of Ag particles on a graphite substrate

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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:
Last Modified: 14 Oct 2016 08:59
Selected for GREAT 2016: None
Selected for GREAT 2017: None
Selected for GREAT 2018: None
URI: http://gala.gre.ac.uk/id/eprint/76

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