Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 1865-1871 |
| Number of pages | 7 |
| Journal | Journal of Chemical Theory and Computation |
| Volume | 9 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 2013 Apr 9 |
ASJC Scopus subject areas
- Computer Science Applications
- Physical and Theoretical Chemistry
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