摘要
We propose a novel helical crystal lattice model for chiral and achiral carbon nanotubes (CNTs) where the unit cell and the helical crystal vector are defined in a unique and systematic manner for arbitrary CNTs. The small unit cell of this helical crystal lattice leads to a natural and convenient description of the electronic structure of chiral CNTs. Also, using this model, the degenerate frontier Bloch wave functions at the Γ point can be conveniently chosen by their symmetry properties. In particular, the contour of the Bloch wave functions at the Fermi level can be easily predicted for all metallic CNTs.
| 原文 | 英語 |
|---|---|
| 頁(從 - 到) | 1865-1871 |
| 頁數 | 7 |
| 期刊 | Journal of Chemical Theory and Computation |
| 卷 | 9 |
| 發行號 | 4 |
| DOIs | |
| 出版狀態 | 已發佈 - 2013 4月 9 |
ASJC Scopus subject areas
- 電腦科學應用
- 物理與理論化學
指紋
深入研究「A natural helical crystal lattice model for carbon nanotubes」主題。共同形成了獨特的指紋。引用此
- APA
- Standard
- Harvard
- Vancouver
- Author
- BIBTEX
- RIS