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Adsorption properties of SCN− on (6,0), (7,0), (8,0), and Al-doped (6,0) zigzag single-walled carbon nanotubes: a density functional study

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Abstract

The behavior of the thiocyanate anion (SCN−) adsorbed on the external surface of H-capped (6,0), (7,0), (8,0), and Al-doped (6,0) zigzag single-walled carbon nanotubes was studied by using density functional calculations. Geometry optimizations were carried out at the B3LYP/6-31G* level of theory using the Gaussian 03 suite of programs. We present the nature of the SCN− interaction in selected sites of the nanotubes. Our results show that the pristine carbon nanotubes cannot significantly detect SCN−. The calculated binding energy of the Al-doped (6,0) single-walled carbon nanotubes indicated that SCN− can be adsorbed significantly on the C and Al sites and these nanotubes can therefore be used for SCN− storage. Binding energies corresponding to adsorption of SCN− on the Al site in the Al-doped (6,0) single-walled carbon nanotubes was calculated as −286.38 kJ mol−1. The calculated binding energies for SCN− in N-down orientation are higher than those in S-down orientation for all of the configurations. More efficient binding could not be achieved by increasing the nanotube diameter. We also report the effects of SCN− adsorption on the electronic properties of the nanotubes.

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Authors and Affiliations

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

    Mohammad T. Baei

  2. Young Researchers Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran

    Ali Reza Soltani

  3. Department of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran

    Parviz Torabi

  4. Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran

    Ali Varasteh Moradi

Authors
  1. Mohammad T. Baei
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  2. Ali Reza Soltani
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  3. Parviz Torabi
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  4. Ali Varasteh Moradi
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Correspondence to Mohammad T. Baei.

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Baei, M.T., Soltani, A.R., Torabi, P. et al. Adsorption properties of SCN− on (6,0), (7,0), (8,0), and Al-doped (6,0) zigzag single-walled carbon nanotubes: a density functional study. Monatsh Chem 142, 979–984 (2011). https://doi.org/10.1007/s00706-011-0543-1

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  • DOI: https://doi.org/10.1007/s00706-011-0543-1

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