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

Alexandre Tkatchenko | Zendy; O. Anatole von Lilienfeld | Zendy

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

Author(s) -

Alexandre Tkatchenko,

O. Anatole von Lilienfeld

Publication year - 2006

Publication title -

physical review b

Language(s) - English

Resource type - Journals

eISSN - 1538-4489

pISSN - 1098-0121

DOI - 10.1103/physrevb.73.153406

Subject(s) - kohn–sham equations , density functional theory , graphite , adsorption , hamiltonian (control theory) , dispersion (optics) , materials science , local density approximation , physics , london dispersion force , thermodynamics , molecular physics , quantum mechanics , chemistry , molecule , mathematics , van der waals force , mathematical optimization , composite material

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

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