Adsorption of C60 on Au(111) revisited: A van der Waals density functional study

被引：50

作者：

Hamada, Ikutaro ^{[1
]}

Tsukada, Masaru ^{[1
,2
]}

机构：

[1] Tohoku Univ, WPI Adv Inst Mat Res, Sendai, Miyagi 9808577, Japan

[2] Japan Sci & Technol Agcy, CREST, Kawaguchi, Saitama 3320012, Japan

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 24期

基金：

日本学术振兴会;

关键词：

GENERALIZED GRADIENT APPROXIMATION;

D O I：

10.1103/PhysRevB.83.245437

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We address the dispersion force in a C-60/Au(111) interface using the van der Waals density functional with improved exchange [V. R. Cooper, Phys. Rev. B 81, 161104(R) (2010)] and nonlocal correlation [K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B 82, 081101(R) (2010)]. We found that the adsorption is solely attributed to the nonlocal correlation, i.e., the van der Waals (vdW) forces, and the correct account of vdW attraction between C-60 molecules is also essential to obtain accurate binding energy. The bonding of C-60 is, however, covalent-like, which is originated from the hybridization of the lowest unoccupied molecular orbital of C-60, in agreement with a previous theoretical study.

引用

页数：5

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