• 文献标题:   Energy gap opening in submonolayer lithium on graphene: Local density functional and tight-binding calculations
  • 文献类型:   Article
  • 作  者:   FARJAM M, RAFIITABAR H
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Inst Res Fundamental Sci IPM
  • 被引频次:   52
  • DOI:   10.1103/PhysRevB.79.045417
  • 出版年:   2009

▎ 摘  要

The adsorption of an alkali-metal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate (root 3 x root 3)R30 degrees arrangement induces an energy gap in the spectrum of graphene. To exemplify this type of band gap, we present ab initio density functional theory calculations of the electronic band structure of C6Li. An examination of the lattice geometry of the compound system shows the possibility that the nearest-neighbor hopping amplitudes have alternating values constructed in a Kekule-type structure. The band structure of the textured tight-binding model is calculated and shown to reproduce the expected band gap as well as other characteristic degeneracy removals in the spectrum of graphene induced by lithium adsorption. More generally we also deduce the possibility of energy gap opening in periodic metal on graphene compounds CxM if x is a multiple of 3.