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

Research output: Contribution to journal › Article › peer-review

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 - Tomilin, F. N.

AU - Avramov, P. V.

AU - Kuzubov, A. A.

AU - Ovchinnikov, S. G.

AU - Pashkov, G. L.

PY - 2004/6

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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.

UR - https://www.scopus.com/pages/publications/3042736059

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DO - 10.1134/1.1767264

M3 - Article

AN - SCOPUS:3042736059

SN - 1063-7834

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SP - 1179

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JO - Physics of the Solid State

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ER -

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

Abstract

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