%0 Journal Article
%T Theoretical study of methane adsorption on graphite
%A Albesa
%A A. G
%A Vicente
%A J. L.
%J The Journal of Argentine Chemical Society
%D 2007
%I Scientific Electronic Library Online
%X in the present contribution, we performed pm3 semi -empirical and dft calculations of increasing numbers of adsorbed methane molecules on a planar polyaromatic substrate, which mimics a graphene plane. in this way we attempt to describe low coverage methane adsorption on a graphite surface. results show a configuration change of adsorbed molecules from hexagonal to square array as the coverage increases; however methane molecules distance to the surface remains almost unchanged for pm3 and for dft diminishes from 4.2 £¿ for one molecule to 3.8 £¿.
%K pm3
%K dft
%K methane
%K graphite
%K adsorption.
%U http://www.scielo.org.ar/scielo.php?script=sci_abstract&pid=S1852-14282007000100007&lng=en&nrm=iso&tlng=en