Probing the Structural Evolution and Stabilities of LiB n − (n=2–12) Clusters

In this study, the crystal structure analysis by particle swarm optimization (CALYPSO) was used to search the structure of negative LiB n − (n = 2–12) clusters, and the corresponding ground-state structures and low energy isomers were determined. Based on the predicted ground state structures, the doped Li atom has little modification on B n − skeleton, which can be seen from the charge analysis that it is caused by the transfer of electron from dopant to B n − part. The photoelectron spectroscopy (PES) simulations were conducted using time-dependent density functional theory (TD-DFT). By analyzing the stability, we find LiB 8 − cluster with high symmetry C 7V with ideal stability, and it has a classic umbrella structure. Deep analysis of the bonding characteristics of the LiB 8 − cluster shows that the B–B covalent bonds in the B 8 − part and the electrostatic interaction between the B 8 − wheel and the Li atom stabilize the LiB 8 − cluster.