High stability of the He atom confined in a U@C-60 fullerene
Lei, YY; Wang, B; Gao, Y; Jiang, WR; Xu, DX; Zhang, W; Wang, ZG; 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.
2016
发表期刊RSC ADVANCES
ISSN2046-2069
卷号6期号:35页码:29288—29293
文章类型期刊文献
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.
关键词Order Regular Approximation Density-functional Theory Endohedral Metallofullerenes Electronic-structure Basis-sets 32-electron Principle Molecules Chemistry Energy Pseudopotentials
DOI10.1039/c6ra03437c
收录类别SCI
语种英语
WOS记录号WOS:000373029500031
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/25740
专题中科院上海应用物理研究所2011-2018年
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.
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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.
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