Stable electronic structures of a defective uranofullerene
文献类型：期刊论文
| 作者 | Dai, X ; Xin, MS ; Meng, Y ; Han, J ; Gao, Y ; Zhang, W ; Jin, MX ; Wang, ZG ; Zhang, RQ |
| 刊名 | CARBON
 |
| 出版日期 | 2014 |
| 卷号 | 78页码:19—25 |
| 关键词 | ENDOHEDRAL METALLOFULLERENE NUCLEAR-ENERGY BASIS-SETS FULLERENE APPROXIMATION DEVICE CAGE |
| ISSN号 | 0008-6223 |
| 通讯作者 | wangzg@jlu.edu.cn ; aprqz@cityu.edu.hk |
| 英文摘要 | Electronic structures and related properties of a defective endohedral metallofullerene U-2@C-61-Def[5, 6] are studied using density functional theory. It is shown that unlike the U-2@C-61-Def[6, 6] which has a nonet ground state, the U-2@C-61-Def[5, 6] has a quintet ground spin state with a lower total energy than the U-2@C-61-Def[6, 6]. This is due to the antiferromagnetic coupling of the net spin electrons of the U-2 unit with the net spin of both the cage and the adatom. Compared with the U-2@C-60, the [5, 6]-type defect demonstrates almost no change in the energy gap, while the [6, 6]-type defect does show a reduction. The electronic states and energy gaps of the endohedral metallofullerenes can therefore be engineered in a controllable manner by introducing different adatom-type defects. (C) 2014 Elsevier Ltd. All rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000341463900003 |
| 公开日期 | 2015-03-13 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/14409]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 GB/T 7714 | Dai, X,Xin, MS,Meng, Y,et al. Stable electronic structures of a defective uranofullerene[J]. CARBON,2014,78:19—25. |
| APA | Dai, X.,Xin, MS.,Meng, Y.,Han, J.,Gao, Y.,...&Zhang, RQ.(2014).Stable electronic structures of a defective uranofullerene.CARBON,78,19—25. |
| MLA | Dai, X,et al."Stable electronic structures of a defective uranofullerene".CARBON 78(2014):19—25. |
入库方式： OAI收割
来源：上海应用物理研究所
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