纯钯小团簇的结构与电子性质  

Geometrical and Electronic Properties of Small Palladium Clusters

作　　者：魏成富[1,2] 许生林[2] 郭建军[2,3] 

机构地区：[1]绵阳师范学院,四川绵阳621000 [2]西华大学材料科学与工程学院,四川成都610039 [3]西华大学应用物理研究所,四川成都610039

出　　处：《西华大学学报（自然科学版）》2009年第3期60-64,共5页Journal of Xihua University:Natural Science Edition

基　　金：四川省教育厅基金(No.072A044)

摘　　要：在相对论有效原子实势(RECP)近似下,用Gaussian98程序和密度泛函方法(B3LYP/LANL2DZ),对纯Pdn(n=2-6)小团簇的各种几何构型进行全优化计算,得到它们的基态结构。结果表明,Pd2分子的基电子态为3Σu+;Pd3的基态结构为具有C2v对称性的角形结构,电子态是3B2;Pd5和Pd6的基态结构也具有C2v对称性,分别为六面体形和"船形"结构,对应的基电子态分别为1A1和3B2;由于Jahn-Teller效应,Pd4的基态结构为具有Pd-Pd桥键的Cs蝶形结构,其电子态为3A″。还计算了团簇的能级分布和最高占据轨道(HOMO)与最底空轨道(LUMO)之间的能级间隙(HLG),讨论了基态结构的垂直电离势(IP)和电子亲和能(EA)。The possible geometrical and electronic structures of Pdn （n = 2-6 ） clusters were optimized by Gaussian 98 code with the LANL2DZ basis set and density functional method under the approximation of relativistic effective core potential（RECP）. The results obtained indicate that the ground electronic state is ^3 ∑u＋ for Pd2. The ground state configuration of Pd3 cluster is an isosceles triangle with C2, symmetry in the 3 B2 electronic state. Both clusters, Pd5 and Pd6 , are of C2v symmetry, and the ground electronic state of Pd5 and Pd6 is ^1 A1 and 3 B2 respectively. Due to the Jahn-Teller effect, the present calculations for Pd4 give a noncompact tetrahedron （a butterfly-like form with Pd-Pd cross-bonding） ground state with Cs symmetry in 3A＂electronic state. The energy level distributions, HOMO-LUMO gaps, IP and EA are investigated as well in this paper.

关 键 词：Pd团簇 密度泛函方法 有效原子实势 几何结构 电子性质 

分 类 号：O562[理学—原子与分子物理] O562.4[理学—物理]