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Density functional study of super cell N-doped (10,0) zigzag single-walled carbon nanotubes as CO sensor

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Abstract

N-doped SWCNT with different concentration of doped nitrogen atoms were investigated through density functional theory (DFT) calculations for detecting CO molecule. The CO molecule was adsorbed to different sites of the modified nanotubes and their geometric structures and electronic properties were investigated after full optimization. A significant change can be observed in adsorption energies and electronic properties of N-doped SWCNT after CO adsorption. By increasing the number of nitrogen atoms in each unit cell, these properties change more obviously. So these modified nanotubes can be used as CO sensors.

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Notes

  1. The “C.pz-vbc.UPF”, “N.pz-vbc.UPF”, “O.pz-mt.UPF” for Norm-Conserving in LDA approximation from the PWscf table (http://www.pwscf.org/pseudo.htm) were used for carbon, nitrogen, and oxygen, respectively.

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Authors and Affiliations

  1. Institute of Nano Science and Nano Technology, University of Kashan, Kashan, Islamic Republic of Iran

    Masood Hamadanian

  2. Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Islamic Republic of Iran

    Masood Hamadanian & Forough Kalantari Fotooh

  3. Department of Physics, Faculty of Science, University of Kashan, Kashan, Islamic Republic of Iran

    Bahram Khoshnevisan

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  1. Masood Hamadanian
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  2. Bahram Khoshnevisan
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  3. Forough Kalantari Fotooh
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Correspondence to Masood Hamadanian.

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Hamadanian, M., Khoshnevisan, B. & Fotooh, F.K. Density functional study of super cell N-doped (10,0) zigzag single-walled carbon nanotubes as CO sensor. Struct Chem 22, 1205–1211 (2011). https://doi.org/10.1007/s11224-011-9814-z

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  • DOI: https://doi.org/10.1007/s11224-011-9814-z

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