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Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis

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Abstract

First-principles analysis based on density functional theory was performed to compute the electronic and transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide. A chiral (4,1) carbon nanotube was found to become less metallic as the number of hydrogen cyanide molecules nearby increased. When there were a sufficient number of hydrogen cyanide molecules close to the nanotube, it became semiconducting. This metallic to semiconducting transformation of the nanotube was verified by analyzing its conductance and current as a function of the number of molecules of hydrogen cyanide present. The conductivity of the carbon nanotube was very high when no hydrogen cyanide molecules were present, but decreased considerably when even just a single hydrogen cyanide molecule approached the surface of the nanotube.

SWCNT based HCN sensor and its Current vs Bias voltage characteristics

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Acknowledgments

The authors thank ABV-IIITM for providing the infrastructural support need to carry out this research work. RA thanks Swedish Research Links for support.

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Authors and Affiliations

  1. Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV—Indian Institute of Information Technology and Management, Gwalior, M.P., 474015, India

    Anurag Srivastava, Vikash Sharma, Kamalpreet Kaur & Md. Shahzad Khan

  2. Condensed Matter Theory Group, Department of Physics & Astronomy, Uppsala University, Box 516, 75120, Uppsala, Sweden

    Rajeev Ahuja

  3. Biosensor Development Division, Defence Research Development and Establishment, Gwalior, M.P., 474002, India

    V. K. Rao

Authors
  1. Anurag Srivastava
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  2. Vikash Sharma
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  3. Kamalpreet Kaur
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  4. Md. Shahzad Khan
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  5. Rajeev Ahuja
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  6. V. K. Rao
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Correspondence to Anurag Srivastava.

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Srivastava, A., Sharma, V., Kaur, K. et al. Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis. J Mol Model 21, 173 (2015). https://doi.org/10.1007/s00894-015-2720-3

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  • DOI: https://doi.org/10.1007/s00894-015-2720-3

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