A methane molecule adsorbed on a graphite surface

Autor:	E.S. Severin, D.J. Tildesley
Rok vydání:	1980
Předmět:	Biophysics chemistry.chemical_element Condensed Matter Physics Molecular physics Methane Molecular dynamics chemistry.chemical_compound Adsorption chemistry Molecular vibration Monolayer Molecule Graphite Physics::Chemical Physics Physical and Theoretical Chemistry Molecular Biology Carbon
Zdroj:	Molecular Physics. 41:1401-1418
ISSN:	1362-3028 0026-8976
DOI:	10.1080/00268978000103621
Popis:	In this paper we present a molecular dynamics study of a methane molecule adsorbed on a graphite surface. The methane is modelled using five interaction sites and the surface is an infinite hexagonal array of carbon atoms. The potential parameters are fitted using static calculations to the rotational barrier heights and using molecular dynamics to the isoteric enthalpy at zero coverage. The effective pairwise potential predicts the height of the monolayer above the surface and the vibrational frequency against the surface. We have examined the translational and rotational behaviour of a single methane molecule across the surface.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::9cc1813663dcc538805885f8764b3c83 https://doi.org/10.1080/00268978000103621 Zobrazit plný text záznamu