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A computational study of oxygen-termination of a (6,0) boron nitride nanotube

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Abstract

The effects of oxygen (O) termination on the electronic and structural properties of a (6,0) boron nitride nanotube (BNNT) were investigated by density functional theory (DFT) calculations. All-atomic optimization and calculations of chemical shielding (CS) properties were performed for four models of the investigated BNNT based on different termination of the nanotube by the O atoms: perfect, OB-end, ON-end, and OBN-end models. The results indicate that the B–N bond lengths are not changed by O-termination but the tubular diameters, dipole moments, and band gaps are substantially changed, especially for the OBN-end model in which both tips are terminated by the O atoms. The CS properties also indicate that the atoms of the models are divided into layers on the basis of similar electronic environment in each atomic layer. In the OB-end model where the atoms of the B-tip are substituted by the O atoms, the results are indicative of attraction between the N and O-terminating atoms but in the ON-end model where the atoms of the N-tip are substituted by the O atoms, strong bonds between the B and O-terminating atoms are detected.

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Authors and Affiliations

  1. Department of Electrical Engineering, Islamic Azad University, South Tehran Branch, Tehran, Iran

    Maryam Mirzaei

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

    Mahmoud Mirzaei

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  1. Maryam Mirzaei
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  2. Mahmoud Mirzaei
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Correspondence to Mahmoud Mirzaei.

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Mirzaei, M., Mirzaei, M. A computational study of oxygen-termination of a (6,0) boron nitride nanotube. Monatsh Chem 141, 491–494 (2010). https://doi.org/10.1007/s00706-010-0287-3

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  • DOI: https://doi.org/10.1007/s00706-010-0287-3

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