A natural helical crystal lattice model for carbon nanotubes

Elise Yu-Tzu Li*, Nicola Marzari

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

3 引文 斯高帕斯(Scopus)

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
9
發行號4
DOIs
出版狀態已發佈 - 2013 四月 9

ASJC Scopus subject areas

  • 電腦科學應用
  • 物理與理論化學

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