A theoretical study of lithium-doped gallium clusters by density functional theory

In this study, the geometrical structures, stabilities and electronic properties of GanLi (n = 1?13) clusters were investigated within the density functional theory (DFT). The GanLi (n = 9?13) clusters are more stable then the Gan (n = 9-14) clusters. The lithium atom prefers the apex or side position the lowest energy structure of the GanLi (n = 3?13) clusters. The second-order energy differences, dissociation energy and HOMO-LUMO gaps calculation indicate that the Ga7Li, Ga9Li and Ga11Li clusters are more stable structures in the studied arange. For the average bond length of the Ga-Li, the length increase initially and than decrease from n = 4 and the decreasing is almost constant. The variation of the bond length after n = 4 can be due to the surface effect.