Structures, Stabilities, and Electronic Properties for Rare-Earth Lanthanum Doped Gold Clusters

Abstract

Abstract The structures, stabilities, and electronic properties of rare-earth lanthanum doped gold La2Au n (n = 1–9) and pure gold Au n (n ≤ 11) clusters have been investigated by using density functional theory. The optimized geometries show that the lowest energy structures of La2Au n clusters favour the 3D structure at n ≥ 3. The lanthanum atoms can strongly enhance the stabilities of gold clusters and tend to occupy the most highly coordinated position. By analysing the gap, vertical ionization potential, and chemical hardness, it is found that the La2Au6 isomer possesses higher stability for small-sized La2Au n clusters (n = 1–9). The charges in the La2Au n clusters transfer from La atoms to the Au n host. In addition, Wiberg bond indices analysis reveals that the intensity of different bonds of La2Au n clusters exhibits a sequence of La–La bond > La-Au bond > Au–Au bond.