团簇Mo_(2)S_(4)的稳定结构和电子性质  

Stable Structure and Electronic Properties of Cluster Mo_(2)S_(4)

作　　者：王倩 方志刚[1] 秦渝 许友 王智瑶 刘靖杨 WANG Qian;FANG Zhigang;QIN Yu;XU You;WANG Zhiyao;LIU Jingyang(School of Chemical Engineering,University of Science and Technology Liaoning,Anshan 114051,China)

机构地区：[1]辽宁科技大学化学工程学院,辽宁鞍山114051

出　　处：《四川轻化工大学学报（自然科学版）》2021年第3期22-28,共7页Journal of Sichuan University of Science & Engineering(Natural Science Edition)

基　　金：国家自然科学基金重点项目(51634004);国家级大学生创新创业训练计划(202010146009,202010146016);辽宁省大学生创新创业训练计划(202010146059,202010146052,202010146015)。

摘　　要：根据密度泛函理论方法,在B3LYP/Lanl2dz水平下对已设计的团簇Mo_(2)S_(4)初始构型进行单重态和三重态的全参数优化计算,再排除同重态下相同构型及虚频不稳定构型后,得到10种优化后构型。各优化后构型的稳定程度为:1^((3))>1^((1))>2^((1))>3^((1))>4^((1))>2^((3))>3^((3))>4^((3))>5^((3))>5^((1)),其中单重态的稳定性比三重态的稳定性好。团簇Mo_(2)S_(4)整体的电荷量和为0,呈电中性,各优化构型的电子流动性强弱与构型的空间结构有关,而与构型的自旋多重度无关,电子的流向主要由Mo原子流向S原子,Mo原子的5s、5p轨道与S原子的3p轨道是电子流动的主要贡献者。With the density functional theory method,the designed initial configuration of the cluster Mo_(2)S_(4) is optimized for the full parameters of the singlet and triplet states at the B3 LYP/Lanl2 dz level,and the same configuration and imaginary frequency instability in the isobaric state are excluded.After configuration,10 kinds of optimized configurations were obtained.The stability of each optimized configuration is:1^((3))>1^((1))>2^((1))>3^((1))>4^((1))>2^((3))>3^((3))>4^((3))>5^((3))>5^((1)),the stability of the singlet state is generally better than the stability of the triplet state.The overall charge sum of the Mo_(2)S_(4) cluster is 0,which is electrically neutral,and the electron mobility of each optimized configuration is related to the spatial structure of the configuration,and has nothing to do with the spin multiplicity of the configuration.The electron flow direction is mainly determined by Mo atoms flow to S atoms,and the 5 s and 5 p orbitals of Mo atoms and the 3 p orbitals of S atoms are the main contributors for the flow of electrons.

关 键 词：团簇Mo_(2)S_(4) 稳定结构 电子性质 密度泛函理论 

分 类 号：O641[理学—物理化学]