Pd-Y微团簇的结构与性质研究

郭建军; 杨继先; 迭  东; 于桂凤; 蒋  刚

doi:10.7498/aps.54.3571

Pd-Y微团簇的结构与性质研究

Study on the structures and properties of small Pd-Y clusters

摘要
在相对论有效原子实势近似下，用密度泛函理论方法，对Pdn(n=2,3,4)，Yn（n=2,3,4）,PdnY(n=1,2,3,4)，PdYn(n=2,3,4)，Pd2 Yn(n=2,3,4)团簇的各种可能的几何构型进行全优化计算,得到它们的基态结构和光谱性质.结果表明，由于 Jahn-Teller效应， Pd4和Y4的基态结构为Cs构型，P d3和Y3为C2v 构型；混合微团簇Pd3Y，Pd 4Y，PdY3，PdY4 和 Pd2Y4基态为Cs构型.最后计算了团簇的能级分布和最高占据轨道与最低空轨道之间的能级间隙,分析了团簇的化学活性.

关键词:
Pd-Y团簇 /

有效原子实势 /

密度泛函
Abstract
The possible geometrical and electronic structures of small Pd-Y clusters including Pdn（n=2,3,4）,Yn（n=2,3,4）, PdYn（n=2,3, 4）, PdnY(n=1,2,3,4) and Pd2Yn（n=2,3,4） have been optimized by density functional theory method with a relativistic effective core potentia l(RECP) using Gaussian 98 code. Due to the Jahn-Teller effect, the ground states of Pd4 and Y4 belong to Cs, while the symmetry is C2v for P d3 and Y3. The ground states of Pd3Y, Pd4Y, PdY3,PdY4 and Pd2Y4b elong to Cs. Finally, the energy level distribution, highest occupied mole cular orbit-lowest unoccupied molecular orbit gaps and the chemical activation a re investigated.

Keywords:
Pd-Y clusters, effective core potential, density functional theory /

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作者及机构信息
郭建军,

杨继先,

迭东,

于桂凤,

蒋刚
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Pd-Y微团簇的结构与性质研究

Study on the structures and properties of small Pd-Y clusters

摘要

Abstract

作者及机构信息

Authors and contacts

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