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Numerical modelling of adsorption of metallic particles on graphite substrate via molecular dynamics simulation

Numerical modelling of adsorption of metallic particles on graphite substrate via molecular dynamics simulation

Rafii-Tabar, H. (1998) Numerical modelling of adsorption of metallic particles on graphite substrate via molecular dynamics simulation. Acta Physica Polonica A, 93 (2). ISSN 0587-4246 (Print), 1898-794X (Online)

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Abstract

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.
PACS numbers: 02.60.Cb, 07.05.Tp, 68.55.-a, 81.05.Tp

Item Type: Article
Additional Information: [1] Abstract only.
Uncontrolled Keywords: numerical modelling, adsorption, metallic particles, graphite substrate, molecular dynamics simulation
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
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/290

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