摘要：It will get entirely unusual derivatives with gratifying chemical bonding schemes for boron clusters by doping with lithium, the lightest alkalis. The geometric structures and electronic properties of the LiB n 0/- (n = 10-20) clusters have been studied through Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) structural search approach along with the density functional theory (DFT) calculations. The low-lying candidates of LiB n 0/- (n = 10-20) are reoptimized at the B3LYP functional in conjunction with 6-311 + G(d) basis set. Three forms of geometric configurations are identified for the ground-state structures of LiB n 0/- clusters: half-sandwich-type, quasi-planar and drum-type structures. The photoelectron spectra (PES) of the LiB n - clusters have been calculated through time-dependent density functional theory (TD-DFT). A promising LiB 13 with tetrahedral-typed B 13 ligand half-surround cluster and robust stability is uncovered. The molecular orbital and adaptive natural density partitioning (AdNDP) analysis show that B-B bonds in the B 13 moiety combined with the interaction between the B 13 shell and Li atom stabilize the C 2v LiB 13 cluster. Our results advance the fundamental understanding about the alkali metal doped boron clusters.
