Molecular-dynamics simulation of defect formation energy in boron nitride nanotubes

被引：25

作者：

Moon, WH ^{[1
]}

Hwang, HJ ^{[1
]}

机构：

[1] Chung Ang Univ, Dept Elect & Elect Engn, Seoul 156756, South Korea

来源：

PHYSICS LETTERS A | 2004年 / 320卷 / 5-6期

关键词：

boron nitride nanotubes; defect; formation energy; molecular dynamics;

D O I：

10.1016/j.physleta.2003.12.002

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We investigate the defect formation energy of boron nitride nanotubes (BNNTs) using molecular dynamics simulation. Although the defect with tetragon-octagon pairs (TOP) is favored in the flat BNNTs cap, BN clusters, and the growth of BNNTs, the formation energy of the TOP defect is significantly higher than that of the pentagon-heptagon pairs (PHP) defect in BNNTs. The PHP defect reduces the effect of the structural distortion caused by the TOP defect, in spite of homoelemental bonds. The instability of the TOP defect generates the structural transformation into BNNTs with no defect at about 1500 K. This mechanism shows that the TOP defect is less favored in case of BNNTs. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：446 / 451

页数：6

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