FIRST-PRINCIPLES STUDY OF DOPED SINGLE WALL CARBON NANOTUBES

Yu-Liang Mao (), Xiao-Hong Yan (), Yang Xiao, Jue-Xian Cao and Jun Xiang
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Yu-Liang Mao: Department of Physics & Institute of Modern Physics and Key Laboratory for Advanced, Materials and Rhelogical Properties of Ministry of Education, Xiangtan University, Xiangtan 411105, Hunan, China
Xiao-Hong Yan: College of Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China
Yang Xiao: Department of Physics & Institute of Modern Physics, Xiangtan University, Xiangtan 411105, Hunan, China
Jue-Xian Cao: Department of Physics & Institute of Modern Physics, Xiangtan University, Xiangtan 411105, Hunan, China
Jun Xiang: Department of Physics & Institute of Modern Physics, Xiangtan University, Xiangtan 411105, Hunan, China

International Journal of Modern Physics C (IJMPC), 2005, vol. 16, issue 09, 1363-1369

Abstract: We investigate boron and nitrogen substitutional doping single wall carbon nanotubes (SWCNTs) by first-principles calculations. The optimized geometres of boron and nitrogen substituted SWCNTs exhibit bamboo-like structures. Boron and nitrogen impurities form acceptor and donor states in semiconductor SWCNTs. The highest occupied molecular orbital (HOMO) indicates the trend of forming inter-tube bonds in doping SWCNTs. It may start a new way to form inter-tube bonds by doping in SWCNTs.

Keywords: Carbon nanotube; impurity; electronic structure; 7125X; 7115A (search for similar items in EconPapers)
Date: 2005
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DOI: 10.1142/S0129183105007984

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