Skip to main content
eScholarship
Open Access Publications from the University of California

Ultrastable actinide endohedral borospherenes.

  • Author(s): Wang, Cong-Zhi
  • Bo, Tao
  • Lan, Jian-Hui
  • Wu, Qun-Yan
  • Chai, Zhi-Fang
  • Gibson, John K
  • Shi, Wei-Qun
  • et al.
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.

Main Content
Current View