• 文献标题:   Graphene on metals: A van der Waals density functional study
  • 文献类型:   Article
  • 作  者:   VANIN M, MORTENSEN JJ, KELKKANEN AK, GARCIALASTRA JM, THYGESEN KS, JACOBSEN KW
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Tech Univ Denmark
  • 被引频次:   350
  • DOI:   10.1103/PhysRevB.81.081408
  • 出版年:   2010

▎ 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.