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Computational NQR study of a boron nitride nanocone

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Abstract

The electronic structure of a boron nitride nanocone with 240° disclination, and some properties that derive from this structure, were studied by density-functional theory calculations. In the considered model there are only hexagonal rings, with the apex and mouth of the nanocone saturated by hydrogen atoms. The model was optimized, and then the nuclear quadrupole resonance parameters were calculated at the sites of 11B and 14N nuclei. The results revealed that the nuclei in the boron nitride nanocone are divided into layers with similar electronic properties. The nuclei at the apex and mouth are very important for the electronic behavior of the nanocone, with 11B playing the major role.

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Authors and Affiliations

  1. Department of Chemistry, Islamic Azad University, Shahr-e-Rey Branch, Shahr-e-Rey, Iran

    Mahmoud Mirzaei

  2. Department of Chemistry, Islamic Azad University, Shahr-e-Qods Branch, Shahr-e-Qods, Iran

    Azita Nouri

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

    Masoud Giahi & Masoumeh Meskinfam

Authors
  1. Mahmoud Mirzaei
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  2. Azita Nouri
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  3. Masoud Giahi
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  4. Masoumeh Meskinfam
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Correspondence to Mahmoud Mirzaei.

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Mirzaei, M., Nouri, A., Giahi, M. et al. Computational NQR study of a boron nitride nanocone. Monatsh Chem 141, 305–307 (2010). https://doi.org/10.1007/s00706-010-0254-z

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  • DOI: https://doi.org/10.1007/s00706-010-0254-z

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