Bond alternation in carbon nanotubes including σ-electrons

Kazuyoshi Tanaka, Hiroki Ago, Tokio Yamabe, Kenji Okahara, Mayumi Okada

Research output: Contribution to journalArticlepeer-review

34 Citations (Scopus)

Abstract

We have examined the bond-alternation patterns of the energetically optimized structures of single-layer carbon nanotubes predicted to be "metallic" by the earlier Hückel-type treatment in order to check the possibility of Peierls distortion. A semiempirical one-dimensional tight-binding crystal orbital (1D-TBCO) method including all the valence electrons was employed in the calculation. It was found that a certain bond alternation appears in the "metallic" tubes but that such alternation does not necessarily cause a breakdown of the metallic band structure.

Original languageEnglish
Pages (from-to)637-644
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume63
Issue number3
DOIs
Publication statusPublished - Jan 1 1997
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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