Ab initio study of Au n Ir (n =1–8) clusters.

Abstract: The density functional method PW91P86 with relativistic effective core potentials (RECP) and LANL2DZ basis set have been used to investigate the possible stable geometrical configurations and relative stabilities of the lowest-lying isomers of iridium-doped gold clusters, Au _n Ir (n =1–8). Several low-lying isomers were determined. The results indicate that the ground-state Au _n Ir, n =1–8, clusters have planar structures except for n =7. The stability trend of the Au _n Ir clusters shows that even-numbered Au _n Ir clusters are relatively more stable than the neighbouring odd-numbered ones, and indicating the Au₂Ir clusters are magic cluster with high chemical stability. [ABSTRACT FROM AUTHOR]