团簇Fe_(3)Ni_(3)电子性质  

Electronic Properties of Cluster Fe_(3)Ni_(3)

作　　者：郑新喜 方志刚[1] 秦渝 侯欠欠 吴庭慧 毛智龙 ZHENG Xinxi;FANG Zhigang;QIN Yu;HOU Qianqian;WU Tinghui;MAO Zhilong(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：《贵州大学学报（自然科学版）》2021年第5期7-12,19,共7页Journal of Guizhou University:Natural Sciences

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资助项目(202010146009,202010146016);辽宁省大学生创新创业训练计划资助项目(202010146059,202010146052,202010146015)。

摘　　要：为探究团簇Fe_(3)Ni_(3)优化构型的电子性质,使用密度泛函理论中的B3LYP/Lanl2dz(Level)对设计出的初始构型进行全参数优化计算,排除含虚频和能量较高的相同构型后,最终得到9种稳定的优化构型。从各优化构型的电荷量、原子内轨道布居数、原子及原子间的自旋布居数、原子自旋密度分析发现:团簇Fe_(3)Ni_(3)内部Fe原子一般为电子供体,Ni原子一般作为电子受体;构型内部各原子的4s轨道是电子流出的主要贡献者,3d轨道是电子流入的主要贡献者,且4p轨道对电子流入的贡献不可忽视;三重态构型内部β电子自旋密度越大,α和β2种电子云的重叠程度越高,构型的稳定性越好,其中构型1^((3))与构型2^((3))的稳定性最好,构型5^((3))稳定性最差。In order to explore the electronic properties of the optimized configuration of Fe_(3)Ni_(3)clusters,the B3LYP/Lanl2dz(Level)in density functional theory was used to perform full-parameter optimization calculations on the designed initial configuration,and the same configuration with false frequency and higher energy was excluded.After forming,9 stable optimized configurations are finally obtained.From the analysis of the charge amount of each optimized configuration,the number of orbital populations in the atom,the number of spin populations between atoms and between atoms,and the atomic spin density analysis,it is found that:the Fe atoms in the cluster Fe_(3)Ni_(3)are generally electron donors,and Ni atoms are generally used as electron acceptors;the 4s orbitals of each atom in the configuration are the main contributors to the outflow of electrons,and the 3d orbitals are the main contributors to the inflow of electrons.The contribution of the inflow of electrons cannot be ignored;the greater the β electron spin density in the triplet configuration,the higher the overlap of theαand β electron clouds,and the better the stability of the configuration.Among them,configuration 1^((3)) and configuration 2^((3)) have the best stability,and configuration 5^((3)) has the worst stability.

关 键 词：团簇Fe_(3)Ni_(3) 密度泛函理论 电子性质 电子自旋密度 

分 类 号：O641.12[理学—物理化学]