团簇NiMo3P电子性质的研究  

Study on electronic properties of cluster NiMo3P

作　　者：王美玲 方志刚[1] 秦渝 井润田 廖薇 WANG Meiling;FANG Zhigang;QIN Yu;JING Runtian;LIAO Wei(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：《合肥工业大学学报（自然科学版）》2021年第2期253-258,265,共7页Journal of Hefei University of Technology：Natural Science

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(202010146020);辽宁省大学生创新创业训练计划资助项目(202010146034)

摘　　要：为了探究团簇NiMo3P的微观电子性质,在B3LYP泛函的条件下,文章采用Lanl2dz基组对Ni、Mo、P的价电子进行描述,并运用密度泛函理论(density functional theory,DFT)对团簇NiMo3P进行优化计算后,得到9种优化构型,其中四重态4种,二重态5种。对团簇NiMo3P的电子性质进行分析,结果表明:在团簇NiMo3P中,电子主要是由Mo原子流向Ni原子;在团簇NiMo3P的内部,电子是由各原子的s轨道流向p、d轨道。从电子自旋密度分布角度分析可得构型1(4)的稳定性最好,电子自旋密度分布是影响团簇稳定性的重要因素,但不起决定性作用。In order to explore the microscopic electronic properties of the cluster NiMo3P,the B3LYP/Lanl2dz method,a density functional theory(DFT)method,was used to optimize the geometry of the NiMo3P clusters.A total of nine configurations were obtained,including four quadruplet states and five doublet states.The electronic structure of these clusters was analyzed.It shows that the electrons mainly flow from Mo atoms to Ni atom.Inside the cluster NiMo3P,the electrons flow from the s orbitals to the p and d orbitals.From the point of view of electron spin density distribution,configuration 1(4)has the best stability.The distribution of electron spin density is an important factor affecting the stability of clusters,but it does not play a decisive role.

关 键 词：量子化学 团簇NiMo3P 密度泛函理论(DFT) 电子自旋密度 布居数 

分 类 号：O641.12[理学—物理化学]