科研之友
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摘要
An all-electron relativistic calculation on Au (n) PtCH3OH (n = 1-12) clusters had been performed using density functional theory with the generalized gradient approximation at the Perdew-Wang91 (PW91) level. The CH3OH molecule prefers to be adsorbed on Pt atom in Au (n) Pt (n = 1-5, 9) clusters and the complexes formed by bonding CH3OH at the on-top site with one gold atom are the lowest energy geometries for other Au (n) PtCH3OH clusters. The introduction of impure Pt strengthens the adsorption toward the CH3OH molecule then promotes the reactivity enhancement of the CH3OH molecule. An odd-even alteration of electronic structure stability for Au (n) PtCH3OH (n = 1-12) clusters can be observed clearly.
