A DFT based study of geometries, stabilities and electronic properties of LinF (n=1-8) clusters

Abstract

The global searches of most stable geometrical structures of fluorine-lithium clusters for the series of LinF (n = 1-8) clusters were investigated by using the density functional theory. The stable geometrical structures, binding energies, dissociation energies, second-order energy differences, HOMO-LUMO gap energies and electronic features of LinF (n = 1-8) clusters were reported at the B3LYP/Lanl2dz level of theory. The relative energy results show that the odd number clusters are more stable than the even number cluster. The fluorine atom is generally at the apex position in the most stable structures, except Li5F and Li7F. In addition, the fluorine atom enhances the stability order of lithium clusters, however the stability decreases as the cluster size grows up.