Investigation of the lowest energy structures of fluorine doped lithium clusters

The physical, chemical and electronic properties of superalkali clusters vary when the number of alkaline atoms is increased. These changes show that nonlinear optical materials or semiconductor materials can be produced from the superalkali salts. It can also be used as a non-metallic catalyst in hot fusion in nuclear reactors, or as a new material in energy storage. In this study, the lowest energy geometrical structures, stabilities and electronic features of 〖Li〗_nF (n=1-8) clusters were investigated within Density Functional Theory (DFT). The average Li-F bond lengths, symmetry properties, multiplicities, relative energies, binding energies, dissociation energies, second-order energy differences and HOMO-LUMO gaps of these clusters were reported.