Au_nRu(n=1～8)团簇的结构与稳定性研究

Study on the Structure and Stability of Clusters Au_nRu(n=1～8)

用B3LYP/LANL2DZ方法,对AunRu(n=1～8)团簇的各种几何构型进行优化计算,得到AunRu(n=1、2、3、4、6)的基态稳定结构为平面结构,团簇AunRu(n=5、7、8)的基态稳定结构为三维结构。通过计算AunRu(n=1～8)团簇的每原子平均结合能、垂直电离势和电子亲和能、破碎能量、二阶差分能量和能级分布,结果表明Au-Ru具有较高的几何结构与化学稳定性。

The possible geometry structure of Aun Ru （ n = 1 - 8 ） cluster was optimized using the density functional method B3 LYP with relativistic effective core potential （RECP） and LANL2DZ basis set. The results indicate that the ground - state structure of Ann Rn （ n = 1,2,3,4,6 ） cluster had planar form. However, they are three - dimensional structure for Ann Ru （ n = 5,7,8 ） cluster. The calculation was condected for the AuRu （n = 1-8 ） cluster atomic averaged binding energy （EB ）, vertical ionization potential, the electron affinity, the second -order difference in energy （A2E） ,the fragmentation energy （AE） and the gap between the highest occupied molecular orbital （HOMO） and lowest unoccupied molecular orbital （LUMO）. The results obtained from the calculation show that the AuRu had higher geometry structure and chemical stability