Theoretical Studies on Actinides(U and Cm) Endohedral Borospherenes

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@B39］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@B39］3+ has C3 symmetry, while ［Cm@B39］2+ is a C1 structure. Bonding nature analysis shows that delocalized σ and π bonds exist in ［U@B39］3+ and ［Cm@B39］2+. In addition, the covalent interaction of the U-B bond in ［An@B39］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.

Keywords

• boron cluster
• actinide
• borospherene
• density functional theory