ICCAS OpenIR
Theoretical explorations on the armchair BN nanotube with defects
Li, Xi Mao1; Tian, Wei Quan1; Huang, Xu Ri1; Sun, Chia Chung1; Jiang, Lei2
2009-02-01
Source PublicationJOURNAL OF NANOPARTICLE RESEARCH
ISSN1388-0764
Volume11Issue:2Pages:395-403
AbstractA 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.
KeywordBn Nanotube Defect Reactivity Field Emission Theory Simulation Numerical Methods
DOI10.1007/s11051-008-9388-x
Indexed BySCI
Language英语
WOS IDWOS:000262987800014
PublisherSPRINGER
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/68628
Collection中国科学院化学研究所
Corresponding AuthorTian, Wei Quan
Affiliation1.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
2.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Li, Xi Mao,Tian, Wei Quan,Huang, Xu Ri,et al. Theoretical explorations on the armchair BN nanotube with defects[J]. JOURNAL OF NANOPARTICLE RESEARCH,2009,11(2):395-403.
APA Li, Xi Mao,Tian, Wei Quan,Huang, Xu Ri,Sun, Chia Chung,&Jiang, Lei.(2009).Theoretical explorations on the armchair BN nanotube with defects.JOURNAL OF NANOPARTICLE RESEARCH,11(2),395-403.
MLA Li, Xi Mao,et al."Theoretical explorations on the armchair BN nanotube with defects".JOURNAL OF NANOPARTICLE RESEARCH 11.2(2009):395-403.
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