Paper
IPM / NanoSciences / 11682 
School of Nano Science

Title: 
Energy gap opening in submonolayer lithium on graphene: Local density functional and tightbinding calculations

Author(s): 
1 . 
Mani Farjam
 2 . 
Hashem Rafii Tabar


Status: 
Published

Journal: 
Phys. Rev. B

No.: 
4

Vol.: 
79

Year: 
2009

Pages: 
7

Publisher(s): 
The American Physical Society

Supported by: 
IPM


Abstract: 
The adsorption of an alkalimetal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate (â3Ãâ3)R30Â° 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 nearestneighbor hopping amplitudes have alternating values constructed in a KekulÃ©type structure. The band structure of the textured tightbinding 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.
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