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The geometries of the lowest-lying isomers of Au n Y 2 ( n =1–4) clusters are determined systematically via the density functional method B3LYP with relativistic effective core potentials (RECP) and LANL2DZ basis set. Several low-lying isomers were determined, and many of them in electronic configurations with a high-spin multiplicity. The gold–yttrium interaction is strong enough to modify the known growth pattern of bare gold clusters. The stability trend of Y-doped Au n clusters is compared to that of pure Au n clusters. The results show that the inclusion of two Y atoms in the clusters improves the cluster stability, and indicate higher stability as the structures grow in size. The present calculations are useful to understand the enhanced catalytic activity and selectivity gained by using yttrium-doped gold catalyst.

The geometries of the lowest-lying isomers of Au n Pt 2 , ( n =1–4), clusters are determined using the density functional method B3LYP with relativistic effective core potentials (RECP) and LANL2DZ basis set. Several low-lying isomers were determined, and many of them in electronic configurations with a high spin multiplicity. The stability trend of Pt-doped Au n clusters are compared to that of pure Au n clusters. Our results show that the gold–platinum interaction is strong enough to improve the cluster stability, and indicate that the larger the Au n cluster is, smaller the distortions by substitution of the two Pt atoms are.

Palladium-doped gold clusters, AunPd2 ( n = 1 – 4 ), were investigated by two Pd-atom substitutions on the Aun clusters using the density functional method Becke3LYP with relativistic effective core potentials (RECP) and LANL2DZ basis set. The possible stable geometrical configurations with their electronic states are determined, and the stability trend of Pd-doped Aun clusters are compared to that of pure Aun clusters. Our results show that the gold–palladium interaction is strong enough to modify the known growth pattern of bare gold clusters, and indicate that the larger the Aun cluster is, smaller the distortions by the two Pd-atom substitutions are. The present calculations are useful to understand the enhanced catalytic activity and selectivity gained by using palladium-doped gold catalyst.