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Raman spectra of nitrogen-doped tetrahedral amorphous carbon from first principles

  • Articles / Computational Physics
  • Published:
Chinese Science Bulletin

Abstract

The non-resonant vibrational Raman spectra of nitrogen-doped tetrahedral amorphous carbon have been calculated from first principles, including the generation of a structural model, and the calculation of vibrational frequencies, vibrational eigenmodes and Raman coupling tensors. The calculated Raman spectra are in good agreement with the experimental results. The broad band at around 500 cm−1 arises from mixed bonds. The T peak originates from the vibrations of sp3 carbon and the G peak comes from the stretching vibrations of sp2-type bonding of C=C and C=N. The simulation results indicate the direct contribution of N vibrations to Raman spectra.

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Authors and Affiliations

  1. Center for Composite Materials, Harbin Institute of Technology, Harbin, 150080, China

    Li Niu, JiaQi Zhu, Xiao Han & ShanYi Du

  2. School of Physics and Electronic Engineering, Harbin Normal University, Harbin, 150025, China

    Li Niu

  3. Key Laboratory for High Energy Density Beam Processing Technology, Beijing Aeronautical Manufacturing Technology Research Institute, Beijing, 100024, China

    Wei Gao

Authors
  1. Li Niu
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  2. JiaQi Zhu
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  3. Wei Gao
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  4. Xiao Han
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  5. ShanYi Du
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Corresponding author

Correspondence to JiaQi Zhu.

Additional information

Supported by the Science Creative Foundation for Distinguished Young Scholars in Harbin (Grant No. 2007RFQXG039), China Postdoctoral Science Foundation (Grant No. 20070420157) and Heilongjiang Postdoctoral Financial Assistance (Grant No. LBH-Z07099)

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Niu, L., Zhu, J., Gao, W. et al. Raman spectra of nitrogen-doped tetrahedral amorphous carbon from first principles. Chin. Sci. Bull. 54, 4376–4380 (2009). https://doi.org/10.1007/s11434-009-0454-2

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  • DOI: https://doi.org/10.1007/s11434-009-0454-2

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