团簇Co_(3)MoS的结构稳定性和极性分析  

Analysis of structural stability and polarity of cluster Co_(3)MoS

作　　者：王智瑶 方志刚[1] 秦渝 吴庭慧 WANG Zhiyao;FANG Zhigang;QIN Yu;WU Tinghui(School of Chemical Engineering,University of Science and Technology Liaoning,Anshan 114051,Liaoning Province,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：《天津师范大学学报（自然科学版）》2022年第2期19-24,共6页Journal of Tianjin Normal University：Natural Science Edition

基　　金：国家自然科学基金重点资助项目(51634004);国家级大学生创新创业训练计划(202110146027,202010146009,202010146016).

摘　　要：为了探究团簇Co_(3)MoS内部结构稳定的相关状况和极性强弱,以拓扑学原理和密度泛函理论为基础,在B3LYP/Lanl2dz较高量化水平下,运用Gaussian09软件包对团簇Co_(3)MoS的态密度图、极化率和偶极矩进行运算分析.结果表明:p-p、p-d和p-p-d这3种轨道杂交方式是团簇Co_(3)MoS各构型内部主要的轨道重组形式,其对各构型的稳定情况影响较大;构型2(4)在外加电场条件下最容易被极化,其结构稳定情况优于其他构型,且该构型抵抗外界影响、保持自身形态的能力较强.此外,团簇Co_(3)MoS各稳定构型皆为极性分子,其中构型3(4)的偶极矩最大,极性最强.In order to explore the stability and polarity of the internal structure of the cluster Co_(3)MoS,the density of states dia-gram,polarizability and dipole moment of cluster Co_(3)MoS were calculated and analyzed using the Gaussian09 software package under the high quantification level of B3LYP/Lanl2dz based on the topological principles and density functional theory.The results showed that the three orbital hybridization methods of p-p,p-d and p-p-d are the main orbital reorganization forms within each configuration of cluster Co_(3)MoS,which have a great influence on the stability of each configuration.Configuration 2(4)is the most susceptible to polarization under the condition of an external electric field,and its structure stability is better than other configu-rations,and has a strong ability to resist external influence and maintain its own shape.In addition,all stable configurations of cluster Co_(3)MoS are a polar molecule,among which configuration 3(4)has the largest dipole moment and the strongest polarity.

关 键 词：团簇Co_(3)MoS 结构稳定性 极化率 密度泛函理论 轨道杂化 偶极矩 

分 类 号：O641.12[理学—物理化学]