Pd_nAu(n=1-5)团簇的结构性质研究  

Study on Structural Properties of the Au_nPd(n=1-5) Cluster

作　　者：张萍[1] 杨继先[1] 汪勇[1] 

机构地区：[1]西华大学应用物理研究所,四川成都610039

出　　处：《四川师范大学学报（自然科学版）》2008年第3期328-331,共4页Journal of Sichuan Normal University（Natural Science）

基　　金：四川省教育厅自然科学重点基金(2004A117)资助项目

摘　　要：在相对论有效原子实势近似下,用密度泛函方法(B3LYP/LANL2DZ)计算了掺杂二元合金PdnAu(n=1-5)团簇可能的几何构型和对应的电子态,讨论了团簇的稳定性,得到一系列稳定异构体的结构参数、电子态、能量和谐振频率,部分稳定构型具有较高的自旋多重性.结果表明,Pd-Au相互作用较强,改变了纯钯团簇的稳定构型,合金团簇的稳定性随体积增大而降低.计算结果对研究钯掺杂金的催化活性和选择性具有参考意义.Gold-doped palladium dusters, Pdn Au （ n = 1-5） , are investigated using the density functional method B3 LYP with relativistic effective core potentials （RECP） and LANL2DZ basis set. The possible geometrical configurations with their electronic states are determined, and the stability trend is investigated. The structural parameters, electronic states, energies and vibrational frequences of a series of stable isomers have been obtained, and some of them have a higher spin multiplicity. The obtained results show that the palladium-gold interaction is strong enough to modify the known pattern of bare palladium clusters. The stability of the alloy cluster descends with increase of the volume. The present calculations are useful to understand the catalytic activity and selectivity of gold-doped palladium clusters.

关 键 词：团簇 有效原子实势 密度泛函 

分 类 号：O562[理学—原子与分子物理]