The investigation of GanLi3 (n = 2-20) clusters

In this study, GanLi3 ( n = 2-20) clusters were investigated via DFT to determine the geometrical structure, stability and also electronic properties. From the geometrical structure, the lithium atoms prefer the side position in the structure. The stability of GanLi3 ( n = 2-20) clusters increases as the cluster size grows up. However, Ga4Li3, Ga6Li3, Ga9Li3, Ga12Li3, Ga15Li3 and Ga18Li3 clusters are more stable than the others based on the second order energy difference (∆2E) and dissociation energy (ΔE). On the other hand, the odd number numbers are more stable than the even num number clusters from GapHL energy calculation. The comparison illustrates that Ga9Li3 and Ga15Li3 clusters are more stable among the GanLi3 (n = 2-20) clusters. Keywords: Geometrical structures, Stability, Clusters, Density Functional Theory;