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The influence of cations and anions on some structural and electronic properties of single-walled zigzag boron nitride and aluminum nitride nanotubes: a computational study

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Abstract

The influence of ions on the structural and electronic properties of single-walled zigzag boron nitride and aluminum nitride nanotubes has theoretically been investigated by inserting cations and anions into the center of the nanotube. The natural bond orbital analysis and the Bader’s quantum theory of atoms in molecules were also used to elucidate the characteristics of these complexes. The variations of geometrical parameters, complexation energy, HOMO–LUMO gap, isodensity surfaces of the HOMO and LUMO, radial buckling, electrophilicity index, electronic chemical potential, chemical hardness and softness have been calculated in the presence of ions.

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Acknowledgments

The authors thank the Vali-e-Asr University of Rafsanjan for financial supports and Computational Quantum Chemistry Laboratory for computational facilities.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Vali-e-Asr University of Rafsanjan, P.O. Box 77176, Rafsanjan, Iran

    Hamid Reza Masoodi & Sotoodeh Bagheri

  2. Department of Chemistry, University of Sistan and Baluchestan, P.O. Box 98135-674, Zahedan, Iran

    Ali Ebrahimi

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  1. Hamid Reza Masoodi
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Correspondence to Hamid Reza Masoodi.

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Masoodi, H.R., Ebrahimi, A. & Bagheri, S. The influence of cations and anions on some structural and electronic properties of single-walled zigzag boron nitride and aluminum nitride nanotubes: a computational study. Struct Chem 26, 1013–1024 (2015). https://doi.org/10.1007/s11224-015-0560-5

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  • DOI: https://doi.org/10.1007/s11224-015-0560-5

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