期刊
PHYSICAL REVIEW B
卷 83, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.081411
关键词
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资金
- American Chemical Society
- PICTs [06-483]
- ANPCyT [2008-2236]
- CONICET, Argentina [PIP 11220080101821]
- Flemish Science Foundation (FWO)
We study the electronic structure of diluted F atoms chemisorbed on graphene using density functional theory calculations. We show that the nature of the chemical bonding of a F atom adsorbed on top of a C atom in graphene strongly depends on carrier doping. In neutral samples the F impurities induce a sp(3)-like bonding of the C atom below, generating a local distortion of the hexagonal lattice. As the graphene is electron-doped, the C atom retracts back to the graphene plane and for high doping (10(14) cm(-2)) its electronic structure corresponds to a nearly pure sp(2) configuration. We interpret this sp(3)-sp(2) doping-induced crossover in terms of a simple tight-binding model and discuss the physical consequences of this change.
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