金团簇二维到三维的结构转变和电子特性的理论研究  

The Theoretical Study of the 2D- to- 3D Transition and Electronic Properties for AunClusters

作　　者：郑本霞[1] 迭东[1] 王玲[1] 王时建[1] 

机构地区：[1]西华大学物理与化学学院,四川成都610039

出　　处：《西华大学学报（自然科学版）》2014年第5期37-40,49,共5页Journal of Xihua University:Natural Science Edition

基　　金：西华大学重点科研基金项目(Z1213320);西华大学重点实验室开放研究基金项目(szjj2012-035)

摘　　要：基于密度泛函PW91/TZVPP理论级别,研究Aun团簇的平衡结构和电子性质。结构优化显示：在n=3-13范围内,Aun团簇的基态构型均为二维结构,当n=14时,开始从二维结构转变成三维结构。原子平均结合能、二阶能量差分、能级间隙、电子亲和势和垂直电离势分析表明：较大金团簇原子之间的结合力强于较小金团簇;偶数金团簇比奇数金团簇具有较高的稳定性;奇数金团簇的化学活性比偶数金团簇高且在化学反应中容易得电子。The equilibrium structures and electronic properties of Au n clusters have been studied using density functional theory at the PW91/TZVPP level.The structural optimizations show that the ground state Au n clusters possess a planar structure for n =3-13 and a solid structure for n=14.The electronic properties of Au n clusters are analyzed based on the averaged binding energy , second-order energy difference , energy gap , the vertical ionization potential and the electron affinity .It is found that the atomic binding energy of big gold clusters is larger than that of small gold clusters .The even-numbered Au n clusters are more stable than the odd -num-bered ones.The chemical activity of the odd -numbered clusters, which is easy to capture an electron,is higher than the even-num-bered ones.

关 键 词：Aun团簇 几何结构 电子特性 

分 类 号：O641[理学—物理化学]