Abstract:
The density functional method with relativistic effective core potentials (RECP) and LANL2DZ basis set are used to investigate the possible stable geometrical configurations and relative stabilities of the lowest-lying isomers of Y-doped gold clusters, Au
nY (
n = 1-5). The results indicate that the ground-state structures of AuY, Au
2Y and Au
3Y clusters are planar form, and they are 3D form for Au
4Y and Au
5Y clusters. The stability trend for the ground-state structures of Au
nY (
n = 1-5) clusters is analyzed in terms of the atomic averaged binding energy (E
b), the second-order difference in energy (Δ
2E), the fragmentation energy (ΔE) and the energy gap (E
g) between the HOMO and LUMO. The results show that Au
3Y cluster is magic cluster with high chemical stability.