三核欠完整立方烷金属原子簇二阶非线性光学性质的理论研究  

Theoretical Studies on the Second-order NLO Properties of Tri-nuclear Incomplete Cubane-like Metal Clusters

作　　者：洒荣建[1,2] 吴克琛 林晨升[1] 陈锡华[1] 庄伯涛[1] 刘萍[1] 莽朝永[1] 

机构地区：[1]结构化学国家重点实验室,中国科学院福建物质结构研究所,福建福州350002 [2]中国科学院研究生院

出　　处：《Chinese Journal of Structural Chemistry》2002年第3期336-340,共5页结构化学（英文）

基　　金：国家自然科学基金资助项目(6997802120173064)

摘　　要：研究了具有欠完整立方烷构型的过渡金属原子簇分子的二阶非线性光学性质。利用TDDFT方法计算了选取的簇分子及相应模拟构造分子的静态和动态的一阶非线性光学超级化率(ijk);并计算了不同金属、桥原子和配体以及簇芯对该类化合物一阶超级化率的影响。选取其中的一个簇分子为基本模型,分析了该分子的电子结构和分子轨道,在微观水平上阐述了其非线性光学性质的可能起源。认为由过渡金属和硫原子组成的簇芯和与桥原子相连的配体对该类簇合物的二阶非线性光学性质的起决定性的作用。The second-order NLO properties of a series of tri-nuclear transition metal clusters with incomplete cubane-like structures were studied by using the first-principle quantum chemical method. Both static and dynamic values of molecule and simulated clusters were obtained and the influence of the substitution of metal elements as well as the attached ligands to second-order NLO properties were also discussed. The electronic structure and molecular orbital analysis of the molecule were calculated, and the origin of second-order NLO properties of this molecule were discussed. The second-order NLO properties in these molecules are dependent not only on the metal core conjugation but also on the ligands connected to -S atoms.

关 键 词：立方烷金属原子簇 过渡金属原子簇 含时密度泛函理论方法 二阶非线性光学性质 量子化学 

分 类 号：O641[理学—物理化学]