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• W2058751708 abstract "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." @default.
• W2058751708 created "2016-06-24" @default.
• W2058751708 creator A5026632285 @default.
• W2058751708 creator A5031739721 @default.
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• W2058751708 date "2005-10-01" @default.
• W2058751708 modified "2023-10-18" @default.
• W2058751708 title "Ab initio study of small AunPd2 () clusters" @default.
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• W2058751708 doi "https://doi.org/10.1016/j.physb.2005.06.012" @default.
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