First-principles calculations for nitrogen-containing single-walled carbon nanotubes

Mingwen Zhao; Yueyuan Xia; James P. Lewis; Ruiqin Zhang

doi:10.1063/1.1593798

First-principles calculations for nitrogen-containing single-walled carbon nanotubes

Mingwen Zhao, Yueyuan Xia, James P. Lewis, Ruiqin Zhang

Centre of Super-Diamond and Advanced Films

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

93 Citations (Scopus)

Abstract

Configurations of nitrogen-containing single-walled carbon nanotubes and electronic properties were discussed. Tight-binding FIREWALL method was used. Results showed that nitrogen atoms can be energetically incorporated into the carbon network in three forms such as substitution, substitution with formation of a vacancy structure and chemical adsorption.

Original language	English
Pages (from-to)	2398-2402
Journal	Journal of Applied Physics
Volume	94
Issue number	4
DOIs	https://doi.org/10.1063/1.1593798
Publication status	Published - 15 Aug 2003

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title = "First-principles calculations for nitrogen-containing single-walled carbon nanotubes",

abstract = "Configurations of nitrogen-containing single-walled carbon nanotubes and electronic properties were discussed. Tight-binding FIREWALL method was used. Results showed that nitrogen atoms can be energetically incorporated into the carbon network in three forms such as substitution, substitution with formation of a vacancy structure and chemical adsorption.",

author = "Mingwen Zhao and Yueyuan Xia and Lewis, {James P.} and Ruiqin Zhang",

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AU - Zhao, Mingwen

AU - Xia, Yueyuan

AU - Lewis, James P.

AU - Zhang, Ruiqin

PY - 2003/8/15

Y1 - 2003/8/15

N2 - Configurations of nitrogen-containing single-walled carbon nanotubes and electronic properties were discussed. Tight-binding FIREWALL method was used. Results showed that nitrogen atoms can be energetically incorporated into the carbon network in three forms such as substitution, substitution with formation of a vacancy structure and chemical adsorption.

AB - Configurations of nitrogen-containing single-walled carbon nanotubes and electronic properties were discussed. Tight-binding FIREWALL method was used. Results showed that nitrogen atoms can be energetically incorporated into the carbon network in three forms such as substitution, substitution with formation of a vacancy structure and chemical adsorption.

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DO - 10.1063/1.1593798

M3 - RGC 21 - Publication in refereed journal

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SP - 2398

EP - 2402

JO - Journal of Applied Physics

JF - Journal of Applied Physics

IS - 4

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First-principles calculations for nitrogen-containing single-walled carbon nanotubes

Abstract

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