Wang, Z. F. and Li, Qunxiang and Zheng, Huaixiu and Ren, Hao and Su, Haibin and Shi, Q. W. and Chen, Jie (2007) Tuning the electronic structure of graphene nanoribbons through chemical edge modification: A theoretical study. PHYSICAL REVIEW B, 75 (11).
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Official URL: http://link.aps.org/doi/10.1103/PhysRevB.75.113406
We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond lengths and bond angles near the graphene nanoribbon (GNR) edge have considerable changes when edge carbon atoms are bounded to different atoms. By introducing a phenomenological hopping parameter t(1) for nearest-neighbor hopping to represent various chemical edge modifications, we investigated the electronic structural changes of nanoribbons with different widths based on the tight-binding scheme. Theoretical results show that addends can change the band structures of armchair GNRs and even result in observable metal-to-insulator transition.
|Subjects:||Material Science > Nanochemistry|
Material Science > Nanostructured materials
|Deposited By:||Anuj Seth|
|Deposited On:||14 Jan 2009 14:55|
|Last Modified:||20 Jan 2009 16:01|
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