团簇Co_(3)MoS电子性质密度泛函分析  

Density Functional Analysis of Electronic Properties of Cluster Co_(3)Mos

作　　者：王智瑶 秦渝 方志刚[1] 吕孟娜 吴庭慧 曾鑫渔 WANG Zhiyao;QIN Yu;FANG Zhigang;LYU Mengna;WU Tinghui;ZENG Xinyu(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：《湖南科技大学学报（自然科学版）》2023年第2期109-116,共8页Journal of Hunan University of Science And Technology：Natural Science Edition

基　　金：国家自然科学基金重点项目资助(51634004);国家级大学生创新创业训练计划资助项目(202010146009,202010146016)。

摘　　要：为了探究微观状态下,团簇Co_(3)MoS内部电子的变化情况及其流动机理,在B3LYP泛函高水平条件下,采用Lanl2DZ基组对团簇Co_(3)MoS的电子性质进行了分析.优化分析后得到8种稳定构型,其中二重态和四重态各4种,含有四棱锥型、三角双锥型、单帽三角锥型3种形态.通过对团簇Co_(3)MoS的电荷、布居数、原子及原子间的电子自旋密度和自旋密度图进行分析,可以得到:金属原子Co和Mo一般作为电子供体,非金属原子S一般作为电子受体,金属原子的存在对构型内部电子流动的贡献最大;团簇Co_(3)MoS各原子主要由p轨道接受电子,s轨道提供电子,d轨道较为复杂,既有构型接受电子又有构型提供电子;α电子和β电子的分布情况对构型的稳定性会有一定的影响.In order to investigate the variation of the electrons inside the cluster Co_(3)MoS and its flow mechanism in the microstate,the electronic properties of the cluster Co_(3)MoS are analyzed by using the Lanl2DZ group under the B3LYP generalized high level condition.After the optimization analysis,8 stable configurations are obtained,containing 4 of the double and quadruple states,including three shapes of quadrangular pyramid,triangular double pyramid,and single-hat triangular pyramid.Through the analysis of the charge,population number,atom and electron spin density and spin density diagrams of the cluster Co_(3)MoS,it is concluded that metal atoms Co and Mo generally act as electron donors,while non-metal atoms S generally act as electron acceptors,with the presence of metal atoms contributing most to the electron flow within the configuration;the cluster Co_(3)MoS is mainly composed of p orbitals accepting electrons in each atom,s orbitals providing electrons,and more complexd orbitals,both conformationally accepting and providing electrons;the distribution of α electrons andβelectrons will have certain influences on the stability of the configuration.

关 键 词：密度泛函 电荷 布居数 自旋密度 

分 类 号：O641.12[理学—物理化学]