基于密度泛函理论对AgAu_n团簇结构及电子性质的研究  

Study of the Structural and Electronic Properties of AgAu_n Clusters Based on Density Functional Theory

作　　者：张文庆 李玉琦[1] 王超[1] 胡志刚[1] 丁坤[1] 

机构地区：[1]河南科技学院机电学院,河南新乡453003 [2]河南大学物理与电子学院,河南开封475004

出　　处：《郑州大学学报（理学版）》2009年第2期68-72,共5页Journal of Zhengzhou University:Natural Science Edition

摘　　要：从第一性原理出发,利用密度泛函理论中广义梯度近似对AgAun(n=1～8)团簇几何结构和电子结构进行分析,得到了AgAun团簇最低能量结构及亚稳态结构.结果表明,当2≤n≤7时,AgAun团簇的基态结构为平面结构,可通过较小的团簇边戴帽一个原子生长而得,n=8是AgAun二元团簇由二维结构转变为三维结构的临界尺寸.综合AgAun团簇基态的平均结合能、二阶能量差分、垂直电离势及最高占据分子轨道与最低未占据分子轨道之间的能隙分析可知,n为奇数的AgAun团簇的稳定性相对较高,并且AgAu5团簇的稳定性表现突出.The structural and electronic properties of AgAun clusters(n=1～8) are systematically investigated by using density functional theory with the generalized gradient approximation(GGA),and the lowest energy structures as well as metastable isomers are determined.The calculated results indicate that AgAun clusters adopt planar stuructures as their ground state geometries for 2≤n≤7,and the stable structures can generally be obtained by edge-capping an atom on the structures of smaller clusters.The onset of three...

关 键 词：AgAun团簇 密度泛函理论 几何结构与电子性质 稳定性 

分 类 号：O641.1[理学—物理化学]