团簇Co_(2)Mo_(2)P_(3)电子性质的研究

Density functional analysis of electronic properties of cluster Co_(2)Mo_(2)P_(3)

为了探究团簇Co_(2)Mo_(2)P_(3)的微观电子性质,使用密度泛函理论中B3LYP/Lanl2dz方法对设计出的36种初始构型进行优化分析,共得到8种稳定构型,二、四重态各4种.通过对团簇Co_(2)Mo_(2)P_(3)的电荷、布居数和原子间的自旋密度进行分析得出结论:P原子是团簇Co_(2)Mo_(2)P_(3)的电子供体,是构型内部电子的主要贡献者;团簇Co_(2)Mo_(2)P_(3)内部电子主要是由各原子的s轨道流向各原子的p、d轨道;构型1(2)是稳定性最好的构型;团簇Co_(2)Mo_(2)P_(3)中的α电子和β电子的重叠情况可以影响团簇的稳定性.

In order to explore the micro-electronic properties of the cluster Co_(2)Mo_(2)P_(3) in micro-state,B3LYP/Lanl2dz method in density functional theory was used to optimize and analyze the 36 initial configurations,and 8 stable configurations were obtained,4 in the second and 4 in the fourth.By analyzing the charge,layout number and spin density between atoms of the cluster Co_(2)Mo_(2)P_(3),it is concluded that the cluster Co_(2)Mo_(2)P_(3) is electrically neutral as a whole,and the P atom is the electron donor of the cluster Co_(2)Mo_(2)P_(3) and the main contributor of the electrons in the configuration.The electrons in the cluster Co_(2)Mo_(2)P_(3) mainly flow from the s orbitals of each atom to the p and d orbitals of each atom.The overlapping ofαandβelectrons in the cluster Co_(2)Mo_(2)P_(3) can affect the stability of the cluster.Configuration 1(2) is the most stable configuration.