Ultrastable actinide endohedral borospherenes
Since the discovery of the first all-boron fullerenes B , 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...
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Published in | Chemical communications (Cambridge, England) Vol. 54; no. 18; pp. 2248 - 2251 |
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Main Authors | , , , , , , |
Format | Journal Article |
Language | English |
Published |
England
Royal Society of Chemistry
04.03.2018
|
Subjects | |
Online Access | Get full text |
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Summary: | Since the discovery of the first all-boron fullerenes B
, 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
(An = U, Th; n = 36, 38, and 40) using DFT-PBE0 calculations. All the AnB
complexes are found to possess endohedral structures (An@B
) as the global minima. In particular, U@B
(C
,
A
) and Th@B
(D
,
A
) exhibit nearly ideal endohedral borospherene structures. The C
U@B
and D
Th@B
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
and Th@B
affords further stabilization. Bonding analysis indicates that U@B
and Th@B
can be qualified as 32-electron systems, and Th@B
exhibits 3D aromaticity with σ plus π 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. |
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Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 AC02-05CH11231 USDOE Office of Science (SC), Basic Energy Sciences (BES) |
ISSN: | 1359-7345 1364-548X |
DOI: | 10.1039/c7cc09837e |