[en] Using Kohn-Sham (KS) density functional theory, the adsorption of Ar on graphite has been computed with various conventional exchange-correlation functionals. While the local density approximation yields a reasonable estimate of equilibrium distance and energy, three generalized gradient approximated functionals fail. Extending the KS Hamiltonian by an empirical nonlocal and atom-centered potential enables quantitative predictions. The adsorption on the on-top, hollow, and bridge sites has been investigated, and it is found that the London dispersion corrected calculations prefer the hollow site which is in agreement with other studies. Furthermore, the adsorption effect of several submonolayer coverages and of the graphitic bulk has been studied.
Disciplines :
Chemistry
Author, co-author :
Tkatchenko, Alexandre ; Universidad Autónoma Metropolitana-Iztapalap > Departamento de Química ; University of California, Los Angeles - UCLA > Institute for Pure and Applied Mathematic
von Lilienfeld, O. Anatole; University of California, Los Angeles - UCLA > Institute for Pure and Applied Mathematics ; New York University > Department of Chemistry
External co-authors :
yes
Title :
Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory
Publication date :
2006
Journal title :
Physical Review. B
ISSN :
1098-0121
Publisher :
AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, Unknown/unspecified
