LiB₁₃: A New Member of Tetrahedral-Typed B₁₃ Ligand Half-Surround Cluster.

ABSTRACT: 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 s

SUBMITTER: Shi H 

PROVIDER: S-EPMC6997382 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature