Abstract:
The recently discovered all-boron fullerene(
D2d B
-/040) opened a new chapter in borospherene chemistry. Similar to fullerenes, metal doping is also an important way for modification and functionalization of borospherenes. This work predicts a series of stable actinide metal-doped borospherenes [An@B
39]
n+ (An=U,
n=3; An=Cm,
n=2) by using density functional theory. Theoretical calculations show that these borospherenes are all endohedral borospherenes, among which the lowest energy structures of [U@B
39]
3+ has
C3 symmetry, while [Cm@B
39]
2+ is a
C1 structure. Bonding nature analysis shows that delocalized σ and π bonds exist in [U@B
39]
3+ and [Cm@B
39]
2+. In addition, the covalent interaction of the U-B bond in [An@B
39]
n+ is stronger than that of the Cm-B bond. Therefore, the covalency in the An-B bonds may be essential for the formation of these metal-doped borospherenes. This work expands the borospherenes system and provides theoretical clues for the design of novel stable metal endohedral borospherenes.