Physics – Condensed Matter – Materials Science
Scientific paper
2007-03-30
Phys. Rev. B 75, 113406 (2007)
Physics
Condensed Matter
Materials Science
4 pages and 4 figures
Scientific paper
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 GNR edge have considerable changes when edge carbon atoms are bounded to different atoms. By introducing a phenomenological hopping parameter $t_{1}$ for nearest-neighboring 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.
Chen Jie
Huaixiu Zheng Qunxiang Li.
Ren Hao
Shi Qin-Wei
Su Haibin
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