• 文献标题:   Graphene on metal surfaces and its hydrogen adsorption: A meta-GGA functional study
  • 文献类型:   Article
  • 作  者:   ANDERSEN M, HORNEKAER L, HAMMER B
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Aarhus Univ
  • 被引频次:   46
  • DOI:   10.1103/PhysRevB.86.085405
  • 出版年:   2012

▎ 摘  要

The interaction of graphene with various metal surfaces is investigated using density functional theory and the meta-generalized gradient approximation (MGGA) M06-L functional. We demonstrate that this method is of comparable accuracy to the random-phase approximation (RPA). With M06-L we study large systems inaccessible to RPA with H adsorbed on graphene on a selected strongly (Ni) and a selected weakly (Pt) interacting substrate. Very stable graphane-like clusters, where every other C atom binds to a H atom above and every other to a metal atom below, are found on both substrates. Such graphane-like clusters have been proposed to be responsible for opening a band gap in graphene. On Ni we find that the binding energies of the H clusters are almost constant with the cluster size, whereas on Pt the binding energies increase with the cluster size. Comparing the Perdew-Burke-Ernzerhof and M06-L functionals we demonstrate the importance of accounting for dispersive interactions.