A natural helical crystal lattice model for carbon nanotubes

Elise Yu-Tzu Li, Nicola Marzari

Research output: Contribution to journalArticle

3 Citations (Scopus)


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 languageEnglish
Pages (from-to)1865-1871
Number of pages7
JournalJournal of Chemical Theory and Computation
Issue number4
Publication statusPublished - 2013 Apr 9


ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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