Correlation of the chemical properties of carbon nanotubes with their atomic and electronic structures

F. N. Tomilin; P. V. Avramov; A. A. Kuzubov; S. G. Ovchinnikov; G. L. Pashkov

doi:10.1134/1.1767264

Correlation of the chemical properties of carbon nanotubes with their atomic and electronic structures

F. N. Tomilin, P. V. Avramov, A. A. Kuzubov, S. G. Ovchinnikov, G. L. Pashkov

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4 Scopus citations

Abstract

The nature of chemical bonding in carbon nanoclusters is investigated by the PM3 semiempirical quantum-chemical method. The influence of the atomic structure on the electronic characteristics and chemical properties of nanoclusters is analyzed. A σ-π model is proposed for the chemical bonding in nanotubes. It is shown that, in the framework of the proposed model, nanotubes are objects characterized by a small contribution of π states to the valence band top.

Original language	English
Pages (from-to)	1179-1182
Number of pages	4
Journal	Physics of the Solid State
Volume	46
Issue number	6
DOIs	https://doi.org/10.1134/1.1767264
State	Published - Jun 2004

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abstract = "The nature of chemical bonding in carbon nanoclusters is investigated by the PM3 semiempirical quantum-chemical method. The influence of the atomic structure on the electronic characteristics and chemical properties of nanoclusters is analyzed. A σ-π model is proposed for the chemical bonding in nanotubes. It is shown that, in the framework of the proposed model, nanotubes are objects characterized by a small contribution of π states to the valence band top.",

author = "Tomilin, {F. N.} and Avramov, {P. V.} and Kuzubov, {A. A.} and Ovchinnikov, {S. G.} and Pashkov, {G. L.}",

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AU - Ovchinnikov, S. G.

AU - Pashkov, G. L.

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N2 - The nature of chemical bonding in carbon nanoclusters is investigated by the PM3 semiempirical quantum-chemical method. The influence of the atomic structure on the electronic characteristics and chemical properties of nanoclusters is analyzed. A σ-π model is proposed for the chemical bonding in nanotubes. It is shown that, in the framework of the proposed model, nanotubes are objects characterized by a small contribution of π states to the valence band top.

AB - The nature of chemical bonding in carbon nanoclusters is investigated by the PM3 semiempirical quantum-chemical method. The influence of the atomic structure on the electronic characteristics and chemical properties of nanoclusters is analyzed. A σ-π model is proposed for the chemical bonding in nanotubes. It is shown that, in the framework of the proposed model, nanotubes are objects characterized by a small contribution of π states to the valence band top.

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Correlation of the chemical properties of carbon nanotubes with their atomic and electronic structures

Abstract

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