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Issue 18, 2018
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Ultrastable actinide endohedral borospherenes

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Abstract

Since the discovery of the first all-boron fullerenes B40−/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 AnBn (An = U, Th; n = 36, 38, and 40) using DFT-PBE0 calculations. All the AnBn complexes are found to possess endohedral structures (An@Bn) as the global minima. In particular, U@B36 (C2h, 3Ag) and Th@B38 (D2h, 1Ag) exhibit nearly ideal endohedral borospherene structures. The C2h U@B36 and D2h Th@B38 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@B36 and Th@B38 affords further stabilization. Bonding analysis indicates that U@B36 and Th@B38 can be qualified as 32-electron systems, and Th@B38 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.

Graphical abstract: Ultrastable actinide endohedral borospherenes

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Publication details

The article was received on 25 Dec 2017, accepted on 03 Feb 2018 and first published on 05 Feb 2018


Article type: Communication
DOI: 10.1039/C7CC09837E
Citation: Chem. Commun., 2018,54, 2248-2251
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    Ultrastable actinide endohedral borospherenes

    C. Wang, T. Bo, J. Lan, Q. Wu, Z. Chai, J. K. Gibson and W. Shi, Chem. Commun., 2018, 54, 2248
    DOI: 10.1039/C7CC09837E

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