Quantum-Mechanical Study of Small Au2Pdn (n = 1∼4) Clusters
Quantum-Mechanical Study of Small Au2Pdn (n = 1∼4) Clusters
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小 Au2Pdn (n = 1~4) 团簇的量子力学研究
DOI：
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发表时间：
2006
期刊：
影响因子：
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通讯作者：
Die Dong
中科院分区：
文献类型：
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作者：
Guo Jian;Yang Ji;Die Dong
用密度泛函B3LYP方法，结合相对论有效核势(RECP)和LANL2DZ基组，研究了金掺杂的钯原子团簇Au2Pn(n=1~4).确定了可能的几何构型及其电子态，并研究了其稳定性趋势。确定了几个低位异构体，其中许多是具有高自旋多重数的电子组态。我们的结果表明，钯-金的相互作用足够强，足以改变已知的裸钯团簇的模式，并且随着结构尺寸的增大，稳定性降低。本文的计算结果有助于理解掺金钯催化剂的催化活性和选择性的提高。
Gold-doped palladium clusters, Au2Pdn (n = 1~4), are investigated using the density functional method B3LYP 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. Several low-lying isomers are determined, and many of them are in electronic configurations with a high-spin multiplicity. Our results indicate that the palladium-gold interaction is strong enough to modify the known pattern of bare palladium clusters, and the lower stability as the structures grow in size. The present calculations are useful to understanding the enhanced catalytic activity and selectivity gained by using gold-doped palladium catalyst.