期刊
PHYSICAL REVIEW B
卷 81, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.081408
关键词
-
资金
- Danish Center for Scientific Computing [HDW-1103-06]
- Lundbeck Foundation
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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