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Ultrastable actinide endohedral borospherenes
Wang CZ(王聪芝); Bo T(薄涛); Lan JH(蓝建慧); Wu QY(吴群燕); Chai ZF(柴之芳); Shi WQ(石伟群); Wang, CZ; Bo, T; Lan, JH; Wu, QY; Chai, ZF; Gibson, JK; Shi, WQ
2018
Source PublicationCHEMICAL COMMUNICATIONS
ISSN1359-7345
EISSN1364-548X
Volume54Issue:18Pages:2248-2251
SubtypeArticle
AbstractSince the discovery of the first all-boron fullerenes B-40(-/0), metal-doped borospherenes have received extensive attention. So far, in spite of theoretical efforts on metalloborospherenes, the feasibility of actinide analogues remains minimally explored. Here we report a series of actinide borospherenes AnB(n) (An = U, Th; n = 36, 38, and 40) using DFT-PBE0 calculations. All the AnB(n) complexes are found to possess endohedral structures (An@B-n) as the global minima. In particular, U@B-36 (C-2h, (3)A(g)) and Th@B-38 (D-2h, (1)A(g)) exhibit nearly ideal endohedral borospherene structures. The C-2h U@B-36 and D-2h Th@B-38 complexes are predicted to be highly robust both thermodynamically and dynamically. In addition to the actinide size match to the cage, the covalent character of the metal-cage bonding in U@B-36 and Th@B-38 affords further stabilization. Bonding analysis indicates that U@B-36 and Th@B-38 can be qualified as 32-electron systems, and Th@B-38 exhibits 3D aromaticity with sigma plus double delocalization bonding. The results demonstrate that doping with appropriate actinide atoms is promising to stabilize diverse borospherenes, and may provide routes for borospherene modification and functionalization.
DOI10.1039/c7cc09837e
WOS KeywordALL-BORON FULLERENE ; 32-ELECTRON PRINCIPLE ; ELECTRON LOCALIZATION ; EXOHEDRAL METALLOBOROSPHERENES ; METAL ENCAPSULATION ; M-AT-B-40 M ; SYSTEMS ; SERIES ; STABILIZATION ; COMPLEXES
Indexed BySCI
Language英语
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000426701900014
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/285728
Collection多学科研究中心
Corresponding AuthorShi WQ(石伟群)
Affiliation中国科学院高能物理研究所
First Author AffilicationInstitute of High Energy
Corresponding Author AffilicationInstitute of High Energy
Recommended Citation
GB/T 7714
Wang CZ,Bo T,Lan JH,et al. Ultrastable actinide endohedral borospherenes[J]. CHEMICAL COMMUNICATIONS,2018,54(18):2248-2251.
APA 王聪芝.,薄涛.,蓝建慧.,吴群燕.,柴之芳.,...&Shi, WQ.(2018).Ultrastable actinide endohedral borospherenes.CHEMICAL COMMUNICATIONS,54(18),2248-2251.
MLA 王聪芝,et al."Ultrastable actinide endohedral borospherenes".CHEMICAL COMMUNICATIONS 54.18(2018):2248-2251.
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