First-principles study on interlayer state in alkali and alkaline earth metal atoms intercalated bilayer graphene

Tomoaki Kaneko, Riichiro Saito

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

Energetics and electronic structures of alkali metal (Li, Na, K, Rb, and Cs) and alkaline earth metal (Be, Mg, Ca, Sr, and Ba) atoms intercalated bilayer graphene are systematically investigated using first-principles calculations based on density functional theory. Formation of alkali and alkaline earth metal atoms intercalated bilayer graphene is exothermic except for Be and Mg. The interlayer state between two graphene layers is occupied for K, Rb, Cs, Ca, Sr, and Ba. We find that the energetic position of the interlayer states between bilayer graphene monotonically shifts downward with increasing of interlayer distance. The interlayer distances of more than 4.5 Å and 4.0 Å, respectively, are necessary for the occupation of the interlayer state in bilayer graphene for alkali and alkaline earth metal atoms, which is almost independent of the intercalant metal species. We discuss the relevance to occurrence of superconductivity for the metal intercalated bilayer graphene in terms of the occupation of the interlayer state and the phonon frequency of metal ions.

Original languageEnglish
Pages (from-to)1-9
Number of pages9
JournalSurface Science
Volume665
DOIs
Publication statusPublished - 2017 Nov

Keywords

  • Bilayer graphene
  • Density functional calculations
  • Graphite intercalation compounds
  • Interlayer state

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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