Graphene on metals: A van der Waals density functional study

被引：432

作者：

Vanin, M. ^{[1
]}

Mortensen, J. J. ^{[1
]}

Kelkkanen, A. K. ^{[1
]}

Garcia-Lastra, J. M. ^{[1
]}

Thygesen, K. S. ^{[1
]}

Jacobsen, K. W. ^{[1
]}

机构：

[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Design, DK-2800 Kongens Lyngby, Denmark

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 08期

关键词：

GENERALIZED GRADIENT APPROXIMATION; NI(111);

D O I：

10.1103/PhysRevB.81.081408

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Co, Ni, Pd, Ag, Au, Cu, Pt, and Al(111) surfaces. In contrast to the local-density approximation (LDA) which predicts relatively strong binding for Ni, Co, and Pd, the vdW-DF predicts weak binding for all metals and metal-graphene distances in the range 3.40- 3.72 angstrom. At these distances the graphene band structure as calculated with DFT and the many-body G(0)W(0) method is basically unaffected by the substrate, in particular there is no opening of a band gap at the K point.

引用

页数：4

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