as a novel ligand: Theoretical investigations on structures and chemical bonding of LiB7 and

Ab initio molecular orbital theory and density functional theory have been applied to investigate LiB7 and BeB 7 + species. Almost the same stability order as bare B 7 - occurs for both LiB7 and BeB 7 + species, two low-lying (C6v, 3A1) and (C2v, 1A1) structures are the lower energy minima. Natural bond orbital (NBO) and molecular orbital (MO) analyses show that the B 7 - unit in LiB7 and BeB 7 + is nearly identical to the pure B 7 - cluster, providing a viable possibility to use it as a novel ligand and building unit.