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Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory

Tkatchenko, A. and von Lilienfeld, O. A.. (2006) Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory. Physical review B: Condensed matter and materials physics, 73 (15). p. 153406.

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Abstract

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.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
ISSN:1098-0121
e-ISSN:1550-235X
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
Identification Number:
Last Modified:12 Apr 2017 13:35
Deposited On:27 Jun 2016 13:17

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