Pd-Au二聚物的结构性质

Study of Structural Properties of the Au-Pd Dimers Using DFT Method

在相对论有效原子实势(RECP)近似下,用密度泛函(B3LYP)方法,计算Pd-Au二聚物分子及其±1价分子离子的结构性质和能级特性,讨论了最高占据轨道(HOMO)与最低空轨道(LUMO)之间的能级间隙(HLG),分析了分子的化学活性。

The structural properties of the Au-Pd dimers including,andclusters are optimized by Density Functional Theory(DFT) approach with Relativistic Effective Core Potential(RECP) using Gaussian 98 code.Finally,the HOMO-LUMO gaps and the chemical activation of the Au-Pd dimers are investigated.