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SiC-doped boron nitride nanotubes: computations of 11B and 14N quadrupole coupling constants

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Abstract

Density-functional theory calculations have been performed to investigate the properties of the electronic structures of silicon–carbon-doped boron nitride nanotubes (BNNTs). The geometries of zigzag and armchair BNNTs were initially optimized and the quadrupole coupling constants subsequently calculated. The results indicate that doping of B and N atoms by C and Si atoms has more influence on the electronic structure of the BNNTs than does doping of B and N atoms by Si and C atoms. The changes of the electronic sites of the N atoms are also more significant than those of the B atoms.

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Authors and Affiliations

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

    Mahmoud Mirzaei

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  1. Mahmoud Mirzaei
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Correspondence to Mahmoud Mirzaei.

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Mirzaei, M. SiC-doped boron nitride nanotubes: computations of 11B and 14N quadrupole coupling constants. Monatsh Chem 141, 611–614 (2010). https://doi.org/10.1007/s00706-010-0300-x

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  • DOI: https://doi.org/10.1007/s00706-010-0300-x

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