2009/01/21 by Mani Farjam, M. Farjam, H. Rafii-Tabar +1 · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Advancements in Battery Materials #Graphene research and applications #Topological Materials and Phenomena #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.79.045417
published as Phys. Rev. B 79, 045417 (2009) · 7 pages, 5 figures, published version
openalex publication_date 2009/01/21 · arxiv created 2009/01/27 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/04
The adsorption of an alkali-metal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate (√(3)\ifmmode×\else\texttimes\fi√(3))R30\ifmmode^∘\else\textdegree\fi 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 Kekul'e-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.