Defect Induced Electronic Structure of Uranofullerene
文献类型：期刊论文
| 作者 | Dai, Xing ; Cheng, Cheng（程诚） ; Zhang, Wei（张伟） ; Xin, Minsi ; Huai, Ping（怀平） ; Zhang, Ruiqin ; Wang, Zhigang |
| 刊名 | SCIENTIFIC REPORTS
 |
| 出版日期 | 2013 |
| 卷号 | 3 |
| ISSN号 | 2045-2322 |
| 英文摘要 | The interaction between the inner atoms/cluster and the outer fullerene cage is the source of various novel properties of endohedral metallofullerenes. Herein, we introduce an adatom-type spin polarization defect on the surface of a typical endohedral stable U-2@C-60 to predict the associated structure and electronic properties of U-2@C-61 based on the density functional theory method. We found that defect induces obvious changes in the electronic structure of this metallofullerene. More interestingly, the ground state of U-2@C-61 is nonet spin in contrast to the septet of U-2@C-60. Electronic structure analysis shows that the inner U atoms and the C ad-atom on the surface of the cage contribute together to this spin state, which is brought about by a ferromagnetic coupling between the spin of the unpaired electrons of the U atoms and the C ad-atom. This discovery may provide a possible approach to adapt the electronic structure properties of endohedral metallofullerenes. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000315328900004 |
| 公开日期 | 2014-06-13 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/13703]  |
| 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, Xing,Cheng, Cheng,Zhang, Wei,et al. Defect Induced Electronic Structure of Uranofullerene[J]. SCIENTIFIC REPORTS,2013,3. |
| APA | Dai, Xing.,Cheng, Cheng.,Zhang, Wei.,Xin, Minsi.,Huai, Ping.,...&Wang, Zhigang.(2013).Defect Induced Electronic Structure of Uranofullerene.SCIENTIFIC REPORTS,3. |
| MLA | Dai, Xing,et al."Defect Induced Electronic Structure of Uranofullerene".SCIENTIFIC REPORTS 3(2013). |
入库方式： OAI收割
来源：上海应用物理研究所
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