Substitutional doping of BN nanotube by transition metal: A density functional theory simulation
文献类型：期刊论文
| 作者 | Li, Xi-Mao1; Tian, Wei Quan1,2; Dong, Qi1; Huang, Xu-Ri1; Sun, Chia-Chung1; Jiang, Lei3 |
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2011-03-01 |
| 卷号 | 964期号:1-3页码:199-206 |
| 关键词 | Transition Metal Doped Bnnt Density Functional Theory Band Structure Spin Polarization |
| ISSN号 | 2210-271X |
| DOI | 10.1016/j.comptc.2010.12.026 |
| 英文摘要 | Substitution 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000288916400030 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/71269]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Tian, Wei Quan |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。