Pd_n(n=2～13)团簇的密度泛函理论研究

DFT Studies on the Pd_n(n=2_13) Clusters

采用密度泛函理论 B3 LYP方法计算并讨论钯原子团簇 Pdn(n=2～ 1 3 )结构模型 .通过对钯原子团簇进行几何构型优化和振动频率计算 ,找出团簇总能量最低的同分异构体 .由于 Jahn-Teller效应的存在 ,团簇的最稳定结构采取对称性较低的几何构型 .在钯原子数相同时 ,往往存在多个能量极为相近的稳定构型 .单位原子平均静态极化率呈奇偶变化 .

In this paper geometry structures of Pd n(n=2_13) clusters are investigated by using density functional theory(DFT). The most stable cluster structures are in a lower symmetry due to the Jahn-Teller distortions. A variety of structures are very close in energy at the same clusters size. The mean polarizability of an atom in palladium clusters displays an oscillation behavior and the value of the odd-numbered cluster is relatively higher than that of even-size one.