期刊
SUPERLATTICES AND MICROSTRUCTURES
卷 92, 期 -, 页码 198-209出版社
ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
DOI: 10.1016/j.spmi.2016.02.002
关键词
BN tubular clusters; BNNTs; Geometry structure; Stability; Electronic property
资金
- National Natural Science Foundation of China [11464044]
We report the results of density functional calculations on the structural evolution and electronic properties of armchair boron nitride nanotubes (BNNTs), including SWBNNTs and DWBNNTs. Our results show that the initial structural configuration of the BNNTs was determined by the small boron nitride clusters. The evolution process of the BNNTs is through forming tubular clusters with a global reconstruction from structure of the double-rings. Then, it elongates through the layer-by-layer growth process with local reconstructions. Eventually, the infinite BNNTs can be constructed with corresponding repeat unit, designed by the periodic characteristics on the basis of tubular clusters. From the band structure of armchair BNNTs, it can be found the gap slightly increases with increasing diameter of the tube, decrease with the increasing of the walls. Moreover, the evolution process provides a better way to understand the growth mechanism of armchair BNNTs in atomic-level and guide the production of armchair BNNTs in industrial. (C) 2016 Elsevier Ltd. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据