An electronic structure study of O-terminated zigzag BN nanotubes: Density functional calculations of the quadrupole coupling constants

Mirzaei M.; Miirzaei M.

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An electronic structure study of O-terminated zigzag BN nanotubes: Density functional calculations of the quadrupole coupling constants

机译：An electronic structure study of O-terminated zigzag BN nanotubes: Density functional calculations of the quadrupole coupling constants

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摘要

We have performed density functional theory (DFT) calculations to investigate the properties of the electronic structure of the oxygen (O) terminated zigzag boron nitride nanotubes (BNNTs). To this end, the atoms of the tips of the representative (6, 0) BNNT are doped by the O atoms. Electric field gradient (EFG) tensors have been calculated in different models of the investigated BNNT and converted to quadrupole coupling constants (Χ) for B-11, N-14 and O-17 atoms. Our results indicated that the influence of O-termination on the properties of the electronic structure of the (6, 0) BNNT could be detected by the values of Χ parameters. These values revealed that the strength of N-O bonds could be weaker than B-O ones.

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《Solid State Communications》 |2010年第28期|1238-1240|共3页
作者
Mirzaei M.; Miirzaei M.;
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作者单位

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

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

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原文格式 PDF
正文语种英语
中图分类固体物理学;
关键词
Boron nitride nanotube; Density functional theory; Electric field gradient; Oxygen doping;

An electronic structure study of O-terminated zigzag BN nanotubes: Density functional calculations of the quadrupole coupling constants

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