High stability of the He atom confined in a U@C-60 fullerene
文献类型：期刊论文
| 作者 | Lei, YY; Wang, B; Gao, Y; Jiang, WR; Xu, DX; Zhang, W; Wang, ZG |
| 刊名 | RSC ADVANCES
 |
| 出版日期 | 2016 |
| 卷号 | 6期号:35页码:29288—29293 |
| 关键词 | ORDER REGULAR APPROXIMATION DENSITY-FUNCTIONAL THEORY ENDOHEDRAL METALLOFULLERENES ELECTRONIC-STRUCTURE BASIS-SETS 32-ELECTRON PRINCIPLE MOLECULES CHEMISTRY ENERGY PSEUDOPOTENTIALS |
| ISSN号 | 2046-2069 |
| 通讯作者 | Wang, ZG (reprint author), Jilin Univ, Inst Atom & Mol Phys, Changchun 130012, Peoples R China. ; Wang, ZG (reprint author), Jilin Univ, Jilin Prov Key Lab Appl Atom & Mol Spect, Changchun 130012, Peoples R China. ; Zhang, W (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China. ; Wang, ZG (reprint author), Jilin Univ, Inst Theoret Chem, Changchun 130023, Peoples R China. |
| 英文摘要 | To understand the confined nature of rare gases in endohedral metallofullerenes (EMFs) encapsulating actinide metals, here we study the interaction between a He atom and uranium metallofullerene U@C-60 in a UHe@C-60 system, using density functional theory (DFT). Analysis of the electron density indicates no observable electron clouds overlap between the He atom and U atom/fullerene cage. Direct contributions from the atomic orbitals to molecular orbitals (MOs), show that the 1s shell electrons of the He atom account for >1% contribution to only three MOs, and they are all far beneath the frontier molecular orbitals. Furthermore, the modulations of the He atom on the UV-Vis, infrared and Raman spectra are almost negligible. Our work highlights the high stability of the He atom in the actinide metallofullerenes, and it can also help to understand the interaction between fission products of actinide elements and the synthesizing process of EMFs. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000373029500031 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/25740]  |
| 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 | Lei, YY,Wang, B,Gao, Y,et al. High stability of the He atom confined in a U@C-60 fullerene[J]. RSC ADVANCES,2016,6(35):29288—29293. |
| APA | Lei, YY.,Wang, B.,Gao, Y.,Jiang, WR.,Xu, DX.,...&Wang, ZG.(2016).High stability of the He atom confined in a U@C-60 fullerene.RSC ADVANCES,6(35),29288—29293. |
| MLA | Lei, YY,et al."High stability of the He atom confined in a U@C-60 fullerene".RSC ADVANCES 6.35(2016):29288—29293. |
入库方式： OAI收割
来源：上海应用物理研究所
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。