中国科学院上海应用物理研究所机构知识库
Advanced  
CAS OpenIR  > 中科院上海应用物理研究所2011-2017年  > 期刊论文
题名:
High stability of the He atom confined in a U@C-60 fullerene
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
DOI: 10.1039/c6ra03437c
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.
文章类型: 期刊文献
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
ISSN号: 2046-2069
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/25740
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

Files in This Item: Download All
File Name/ File Size Content Type Version Access License
High stability of the He atom confined in a U@C-60 fullerene.pdf(543KB)期刊论文作者接受稿开放获取View Download

Recommended Citation:
Lei, YY,Wang, B,Gao, Y,et al. High stability of the He atom confined in a U@C-60 fullerene[J]. RSC ADVANCES,2016-01-01,6(35):29288—29293.
Service
Recommend this item
Sava as my favorate item
Show this item's statistics
Export Endnote File
Google Scholar
Similar articles in Google Scholar
[Lei, YY]'s Articles
[Wang, B]'s Articles
[Gao, Y]'s Articles
CSDL cross search
Similar articles in CSDL Cross Search
[Lei, YY]‘s Articles
[Wang, B]‘s Articles
[Gao, Y]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
Add to CiteULike Add to Connotea Add to Del.icio.us Add to Digg Add to Reddit
文件名: High stability of the He atom confined in a U@C-60 fullerene.pdf
格式: Adobe PDF
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace