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 Li₂B_n^0/− (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 Li₂B_n^0/− (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. [ABSTRACT FROM AUTHOR]