Pdn(n=2～13)团簇的密度泛函理论研究

高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (1): 116.

Pd_n(n=2～13)团簇的密度泛函理论研究

李春森, 曹泽星, 吴玮, 林梦海, 张乾二

厦门大学化学系, 理论化学研究中心, 固体表面物理化学国家重点实验室, 厦门 361005

收稿日期:2004-02-09 出版日期:2005-01-10 发布日期:2005-01-10
通讯作者: 吴　玮(1962年出生),男,博士,研究员,博士生导师,从事量子化学研究.E-mail:weiwu@xmu.edu.cn E-mail:weiwu@xmu.edu.cn
基金资助:
国家自然科学基金(批准号:20225311,20373052);教育部高校青年教师奖励基金资助

DFT Studies on the Pd_n(n=2₁3) Clusters

LI Chun-Sen, CAO Ze-Xing, WU Wei, LIN Meng-Hai, ZHANG Qian-Er

State Key Laboratory for Physical Chemistry of Solid Surfaces, Center for Theoretical Chemistry, Department of Chemistry, Xiamen University, Xiamen 361005, China

Received:2004-02-09 Online:2005-01-10 Published:2005-01-10

摘要/Abstract

摘要： 采用密度泛函理论B3LYP方法计算并讨论钯原子团簇Pdn(n=2～13)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.

关键词: 钯原子团簇, B3LYP, 自然电子组态, 聚合能, 静态极化率

Abstract: 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.

Key words: Pd cluster, B3LYP, Natural electron configuration, Cohesive energy, Mean static polarizability

中图分类号:

O641

TrendMD:

李春森, 曹泽星, 吴玮, 林梦海, 张乾二. Pd_n(n=2～13)团簇的密度泛函理论研究. 高等学校化学学报, 2005, 26(1): 116.

LI Chun-Sen, CAO Ze-Xing, WU Wei, LIN Meng-Hai, ZHANG Qian-Er . DFT Studies on the Pd_n(n=2₁3) Clusters. Chem. J. Chinese Universities, 2005, 26(1): 116.

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