High stability of the He atom confined in a U@C-60 fullerene

doi:10.1039/c6ra03437c

CAS OpenIR > 中科院上海应用物理研究所2011-2018年

	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
ISSN	2046-2069
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
DOI	10.1039/c6ra03437c
收录类别	SCI
语种	英语
WOS记录号	WOS:000373029500031
引用统计
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.
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.

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