Density functional study of Au n Rh (n=1–8) clusters

Abstract: The density functional method PW91P86 with relativistic effective core potentials (RECPs) and LANL2DZ basis set has been used to investigate the possible stable geometrical configurations and relative stabilities of the lowest-lying isomers of rhodium-doped gold clusters, Au n Rh (n=1–8). Several low-lying isomers were determined. The results indicate that the ground-state Au n Rh, n=1–8, clusters have planar structures except for n=5 and 8. The stability trend of the Au n Rh clusters shows that the clusters with even numbers of atoms are more stable than the clusters with odd numbers of atoms, indicating that the Au5Rh cluster is a magic cluster with high chemical stability. [Copyright &y& Elsevier]