Theoretical study of geometry and electronic properties of medium-sized doped clusters Li2Bn0/- (n=1-12)

In this paper, the geometric structure and physicochemical properties of Li2Bn0/- (n = 1-12) clusters were investigated using CALYPSO structure prediction software in combination with density functional theory at B3LYP/6-311G level. The results suggest that the doping of Li atoms has a significant effect on the ground state geometry of the B-n clusters. The stability changes with the increase in the number of boron atoms. Then two stable ground state structures, Li2B8 and Li2B9-, are selected for further analyzing their molecular orbitals and bonding properties. It is demonstrated that the stability of the Li2Bn0/- (n = 1-12) clusters originates from the s-p hybridization between B-B and Li-B. It is expected that this work can provide some references for future research on boron-based nanomaterials.