M4(M=Pd,Y)团簇的几何结构与Jahn-Teller效应

摘要

The possible geometrical and electronic structures of the M4 clusters (M=Pd, Y) are optimized by Density functional theory(DFT) method with relativistic effective core potential(RECP) using Gaussian 98 code with the LANL2DZ basis set and the Jahn-Teller distortions from the configurations M4 (D4h) and M4 (Td) are examined. Based on the vibronic interaction and the resolution of group representation, the Jahn-Teller effect of clusters geometrical configurations is discussed and various electronic structures are analyzed. The results obtained is in fair agreement with the calculated results.%在相对论有效原子实势(RECP)近似下,用Gaussian98程序和密度泛函理论方法(B3LYP/ LANL2DZ)对M4(M＝Pd,Y)团簇的结构进行全优化计算,得到各种可能的几何构型和电子态.基于电子振动相互作用和群表示理论,讨论团簇几何构型的Jahn-Teller效应,分析了各种构型的电子态,计算结果与理论符合较好.