期刊
JOURNAL OF NANOPARTICLE RESEARCH
卷 11, 期 2, 页码 395-403出版社
SPRINGER
DOI: 10.1007/s11051-008-9388-x
关键词
BN nanotube; Defect; Reactivity; Field emission; Theory; Simulation; Numerical methods
资金
- National Nature Science Foundation of China [20773408, 20643004]
- Jilin University
A systematic study of armchair boron nitride nanotubes (BNNTs) with defects has been carried out within density functional theory. The effect brought by the defects is localized. The defect sites have major contribution to the frontier molecular orbital and change the conductivity of the BNNTs. The defect sites are reactive centers. The substitution of boron with carbon enhances the field emission of the tubes. Doping or vacancy defect creates active center on nanotubes, thus broadening the applications of nanotubes in chemistry and material sciences through functionalization.
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