ICCAS OpenIR
Substitutional doping of BN nanotube by transition metal: A density functional theory simulation
Li, Xi-Mao1; Tian, Wei Quan1,2; Dong, Qi1; Huang, Xu-Ri1; Sun, Chia-Chung1; Jiang, Lei3
2011-03-01
Source PublicationCOMPUTATIONAL AND THEORETICAL CHEMISTRY
ISSN2210-271X
Volume964Issue:1-3Pages:199-206
AbstractSubstitution of all 10 3d transition metal (TM) atoms in a [8.0] zigzag single walled boron nitride nanotube (BNNT) has been investigated with density functional theory based methods. The TM atoms protrude to the exterior of the wall and may facilitate this site to react with an approaching molecular or atomic species. The substitution is site selective when the number of d electrons is less than five with major product of B-substituted BNNT. The substitution produces mixture of B- and N-substituted BNNT when the number of d electrons is larger than five. The doping of TM atoms induces certain impurity states within the band gap of the pristine BNNT, thereby reducing the band gap and affecting the conductivity of metal-doped BNNTs. (C) 2011 Elsevier B.V. All rights reserved.
KeywordTransition Metal Doped Bnnt Density Functional Theory Band Structure Spin Polarization
DOI10.1016/j.comptc.2010.12.026
Indexed BySCI
Language英语
WOS IDWOS:000288916400030
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:25[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/71270
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.Jilin Univ, Coll Elect Sci & Engn, Changchun 130012, Peoples R China
3.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Li, Xi-Mao,Tian, Wei Quan,Dong, Qi,et al. Substitutional doping of BN nanotube by transition metal: A density functional theory simulation[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2011,964(1-3):199-206.
APA Li, Xi-Mao,Tian, Wei Quan,Dong, Qi,Huang, Xu-Ri,Sun, Chia-Chung,&Jiang, Lei.(2011).Substitutional doping of BN nanotube by transition metal: A density functional theory simulation.COMPUTATIONAL AND THEORETICAL CHEMISTRY,964(1-3),199-206.
MLA Li, Xi-Mao,et al."Substitutional doping of BN nanotube by transition metal: A density functional theory simulation".COMPUTATIONAL AND THEORETICAL CHEMISTRY 964.1-3(2011):199-206.
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