Structural Growth Sequences and Electronic Properties of Lanthanum-Doped-Gold Clusters

The geometries, stabilities, and electronic properties of Au _n La (n = 2–8) clusters have been systematically investigated by using density-functional theory. The results show that the doped La atom prefers to locate at the center site with the number of Au atom increasing from 2 to 8. Furthermore, the Au _n La clusters are more stable than the Au _n+1 clusters. The charges transfer from La atom to Au atoms at n = 2–4, but charge-transferring is reversed at n = 5.