Bond alternation in carbon nanotubes including σ-electrons

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

Research output: Contribution to journalArticle

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

Fingerprint

Carbon Nanotubes
alternations
Band structure
carbon nanotubes
Crystals
Electrons
electrons
breakdown
tubes
valence
orbitals
causes
crystals

All Science Journal Classification (ASJC) codes

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

Cite this

Bond alternation in carbon nanotubes including σ-electrons. / Tanaka, Kazuyoshi; Ago, Hiroki; Yamabe, Tokio; Okahara, Kenji; Okada, Mayumi.

In: International Journal of Quantum Chemistry, Vol. 63, No. 3, 01.01.1997, p. 637-644.

Research output: Contribution to journalArticle

Tanaka, Kazuyoshi ; Ago, Hiroki ; Yamabe, Tokio ; Okahara, Kenji ; Okada, Mayumi. / Bond alternation in carbon nanotubes including σ-electrons. In: International Journal of Quantum Chemistry. 1997 ; Vol. 63, No. 3. pp. 637-644.
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