The selectivity of the transition metal encapsulated in fullerene-like B36 clusters

The transition metal encapsulated in fullerene-like B-36 cages have been investigated by using the PBE functional. The Os and Ir atoms severely distort the B-36 clusters, which cause a pentagonal ring, a heptagonal ring and an octagonal ring occurring. The Ti@B-36, Zr@B-36 and Hf@B-36 clusters display more structural stabilities. Sc, Y, Lu and Os atoms prefer to encapsulate in the B-36 clusters. All the TM-B bonds of the TM@B-36 clusters display covalent bond attributes. The d and p orbitals of the TM atoms in the TM@B-36 clusters acquire electrons while the s orbital loses electrons.