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Nitrous oxide adsorption on pristine and Si-doped AlN nanotubes

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Abstract

Using density functional theory, we studied the adsorption of an N2O molecule onto pristine and Si-doped AlN nanotubes in terms of energetic, geometric, and electronic properties. The N2O is weakly adsorbed onto the pristine tube, releasing energies in the range of −1.1 to −5.7 kcal mol-1. The electronic properties of the pristine tube are not influenced by the adsorption process. The N2O molecule is predicted to strongly interact with the Si-doped tube in such a way that its oxygen atom diffuses into the tube wall, releasing an N2 molecule. The energy of this reaction is calculated to be about −103.6 kcal mol-1, and the electronic properties of the Si-doped tube are slightly altered.

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Authors and Affiliations

  1. Department of Chemistry, Shahid Rajaee Teacher Training University, P.O. Box: 16875–163, Tehran, Iran

    Javad Beheshtian

  2. Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran

    Mohammad T. Baei

  3. Young Researchers Club, Islamic Azad University, Islamshahr Branch, Tehran, Iran

    Ali Ahmadi Peyghan

  4. Physics Group, Science Department, Islamic Azad University, Islamshahr Branch, Islamshahr, P.O. Box: 33135–369, Tehran, Iran

    Zargham Bagheri

Authors
  1. Javad Beheshtian
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  2. Mohammad T. Baei
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  3. Ali Ahmadi Peyghan
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  4. Zargham Bagheri
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Corresponding author

Correspondence to Ali Ahmadi Peyghan.

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Beheshtian, J., Baei, M.T., Peyghan, A.A. et al. Nitrous oxide adsorption on pristine and Si-doped AlN nanotubes. J Mol Model 19, 943–949 (2013). https://doi.org/10.1007/s00894-012-1634-6

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  • DOI: https://doi.org/10.1007/s00894-012-1634-6

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