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化学学报
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化学学报 ›› 2009, Vol. 67 ›› Issue (5): 387-391. 上一篇    下一篇

研究论文

Au10团簇结构与电性质的理论研究

韩 哲 张冬菊 刘成卜*

  

  1. (山东大学理论化学研究所 济南 250100)

  • 投稿日期:2008-04-15 修回日期:2008-10-11 发布日期:2009-03-14
  • 通讯作者: 刘成卜

A Theoretical Study on the Geometrical Structure and Electronic Properties of Au10 Cluster

Han, Zhe Zhang, Dongju Liu, Chengbu*   

  1. (Institute of Theoretical Chemistry, Shandong University, Jinan 250100)
  • Received:2008-04-15 Revised:2008-10-11 Published:2009-03-14
  • Contact: Liu, Chengbu

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被引次数

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使用4种流行的泛函(BPW91, B3PW91, PW91和B3LYP)考查了若干Au10团簇结构的稳定结构, 获得了能量最有利的6种异构体(其中2种以前未见报道), 并在此基础上进一步用MP2方法校准了它们的相对稳定性, 分析了它们的电子性质以及最稳定异构体与氧分子的化学反应性能. 计算结果表明Au10团簇异构体的相对稳定性明显依赖所使用的理论方法和泛函, 密度泛函结果显示Au10倾向于采用平面结构, 且不同的泛函给出异构体的相对稳定性次序也不相同, 而MP2计算则显示三维空间结构的Au10团簇更稳定, Au10可能是金团簇从二维结构到三维结构演化的一个临界点.

关键词: Au10团簇, 几何结构, 电子性质, DFT, MP2

Au10 cluster was reexamined by performing both the MP2 calculations and density functional theory (DFT) calculations using several popular functionals, including the B3LYP, BPW91, B3PW91 and PW91. Six most stable isomers of the cluster have been located, and their relative stability, electronic property, and the reactivity towards an oxygen molecule have been studied in details. Our calculated results show that the relative stability of the isomers depends on the level of theory used: in the framework of DFT, Au10 trends to form planar structures, while the MP2 calculations show that the three-dimensional isomers are energetically more favorable. Based on the present results, Au10 may be conjecturably a critical species of gold clusters which bridges the planar structures and three-dimensional ones.

Key words: Au cluster, geometrical structure, electronic property, DFT, MP2