Van der Waals interactions at surfaces by density functional theory using Wannier functions

被引：48

作者：

Silvestrelli, Pier Luigi ^{[1
]}

Benyahia, Karima

Grubisic, Sonja

Ancilotto, Francesco

Toigo, Flavio

机构：

[1] Univ Padua, Dipartimento Fis G Galilei, I-35131 Padua, Italy

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 07期

关键词：

adsorbed layers; aluminium; argon; density functional theory; graphite; helium neutral atoms; hydrogen neutral molecules; van der Waals forces; Wannier functions; WETTING TRANSITIONS; RARE-GASES; ADSORPTION; ENERGIES; SYSTEMS; ARGON;

D O I：

10.1063/1.3077288

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The method, recently developed to include van der Waals interactions in the density functional theory by using the maximally localized Wannier functions, is extended to the case of atoms and fragments weakly bonded (physisorbed) to metal and semimetal surfaces, thus opening the way to realistic simulations of surface-physics processes, where van der Waals interactions play a key role. Successful applications to the case of Ar on graphite and of Ar, He, and H-2 on the Al(100) surface are presented.

引用

页数：4

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