A study on interaction of two lithium atoms with gallium clusters

In this study, geometrical structure, stability and electronic properties of GanLi2 (n=1-14) clusters are investigated via density functional theory (DFT). The increase of the binding energy indicates that the stability of the clusters increases. In the geometrical structures, lithium atoms prefers either top or side positions. From the dissociation energy, second order energy differences and gapHL, the even number of GanLi2 clusters are more stable, but Ga6Li2 is the most stable among there even number clusters.