Graphene on metals: A van der Waals density functional study

被引:422
|
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.
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页数:4
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