Journal
AUSTRALIAN JOURNAL OF CHEMISTRY
Volume 61, Issue 12, Pages 941-945Publisher
CSIRO PUBLISHING
DOI: 10.1071/CH08226
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Funding
- National Natural Science Foundation of China [20773078, 20873076]
- China Postdoctoral Science Foundation
- National Basic Research Program of China ( 973 Program) [2007CB936602]
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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.
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