Effect of axial strain on structural and electronic properties of zig-zag type of boron nitride nanotube (BNNT): a quantum chemical study

被引：0
|
作者：
Hossein Roohi
Setoodeh Bagheri
机构：
[1] University of Guilan,Department of Chemistry, Faculty of Science
[2] College of Science,Department of Chemistry
[3] Yazd University,undefined
来源：
Structural Chemistry | 2013年 / 24卷
关键词：
BNNT; Strain; Electronic properties; DFT; AIM; NBO;
D O I：
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中图分类号：
学科分类号：
摘要：
The influence of strain on structural and electronic properties of zig-zag type of boron nitride nanotubes (BNNTs) has been studied by density functional theory calculations. The variations of HOMO–LUMO gaps, geometrical parameters, cohesive energy, radial buckling, isodensity surfaces of the HOMOs and LUMOs, electrophilicity index, chemical potential, and chemical hardness and softness have been investigated for BNNTs at different strains. Our results show that the effect of axial strain on the electronic and structural properties of zig-zag BNNTs depends on the diameter as well as the length of the nanotube.
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页码：409 / 420
页数：11
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