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First-Principles Study Of Doped Single Wall Carbon Nanotubes

Author

Listed:
  • 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)

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.

Suggested Citation

  • Yu-Liang Mao & Xiao-Hong Yan & Yang Xiao & Jue-Xian Cao & Jun Xiang, 2005. "First-Principles Study Of Doped Single Wall Carbon Nanotubes," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 16(09), pages 1363-1369.
    • Handle: RePEc:wsi:ijmpcx:v:16:y:2005:i:09:n:s0129183105007984
    DOI: 10.1142/S0129183105007984
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