期刊
AUSTRALIAN JOURNAL OF CHEMISTRY
卷 61, 期 12, 页码 941-945出版社
CSIRO PUBLISHING
DOI: 10.1071/CH08226
关键词
-
资金
- National Natural Science Foundation of China [20773078, 20873076]
- China Postdoctoral Science Foundation
- National Basic Research Program of China ( 973 Program) [2007CB936602]
In order to explore the novel application of boron nitride nanotubes (BNNTs), we investigate reactivities of pristine and silicon-doped (Si-doped) ( 8,0) single-walled BNNTs towards the CO molecule by performing density functional theory calculations. Compared with weak physisorption on the pristine BNNT, the CO molecule presents strong chemical interaction with the Si-doped BNNT, as indicated by the calculated geometrical structures and electronic properties for these systems. It is suggested that doping BNNTs with silicon is expected to be a suitable strategy for adjusting the properties of BNNTs, and that Si-doped BNNTs are expected to find novel applications in nanotechnology.
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