Bond alternation in carbon nanotubes including σ-electrons

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

doi:10.1002/(SICI)1097-461X(1997)63:3<637::AID-QUA5>3.0.CO;2-X

Bond alternation in carbon nanotubes including σ-electrons

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

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	637-644
Number of pages	8
Journal	International Journal of Quantum Chemistry
Volume	63
Issue number	3
DOIs	https://doi.org/10.1002/(SICI)1097-461X(1997)63:3<637::AID-QUA5>3.0.CO;2-X
Publication status	Published - Jan 1 1997
Externally published	Yes

All Science Journal Classification (ASJC) codes

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

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10.1002/(SICI)1097-461X(1997)63:3<637::AID-QUA5>3.0.CO;2-X

Cite this

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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 H{\"u}ckel-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.",

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AU - Tanaka, Kazuyoshi

AU - Ago, Hiroki

AU - Yamabe, Tokio

AU - Okahara, Kenji

AU - Okada, Mayumi

PY - 1997/1/1

Y1 - 1997/1/1

N2 - 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.

AB - 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.

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Bond alternation in carbon nanotubes including σ-electrons

Abstract

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