Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory

被引：72

作者：

Johnston, Karen ^{[1
]}

Kleis, Jesper ^{[2
]}

Lundqvist, Bengt I. ^{[2
,3
]}

Nieminen, Risto M. ^{[1
]}

机构：

[1] Aalto Univ, Phys Lab, FIN-02015 Espoo, Finland

[2] Tech Univ Denmark, Ctr Atom Scale Mat Design, DK-2800 Lyngby, Denmark

[3] Chalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden

来源：

PHYSICAL REVIEW B | 2008年 / 77卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.77.121404

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Two different adsorption configurations of benzene on the Si(001)-(2 x 1) surface, the tight-bridge and butterfly structures, were studied using density functional theory. Several exchange and correlation functionals were used, including the recently developed van der Waals density functional (vdW-DF), which accounts for the effect of van der Waals forces. In contrast to the Perdew-Burke-Ernzerhof (PBE), revPBE, and other generalized-gradient approximation functionals, the vdW-DF finds that, for most coverages, the adsorption energy of the butterfly structure is greater than that of the tight-bridge structure.

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页数：4

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