作者:\n\t刘立娥，方志刚，侯欠欠，吕孟娜，郑新喜，王倩\n

Authors:\n\tLIU Li′e,FANG Zhigang,HOU Qianqian,L Mengna,ZHENG Xinxi,WANG Qian\n
摘要:\n\t为探究CrPS₄在温度为298.15K时的顺磁性质，且为后续的研究与应用贡献理论依据，文章以密度泛函理论为基础，采用B3LYP泛函和def2-tzvp基组，使用 Gaussian09量子化学软件，通过对团簇CrPS₄ 16种构型的成单电子数、自旋布居数、态密度图及电子自旋密度差图分别进行分析，最终得到如下结论：当温度为298.15K时，团簇CrPS₄磁矩为正，表现为顺磁性；四重态的磁性优于二重态；对于s、d、f轨道来说，成单电子多为自旋向上的α电子，对磁性贡献率的大小关系为：d轨道>s轨道>f轨道，而p轨道多数为自旋向下的β电子，对团簇的磁性具有削弱作用；从原子角度看，磁性的主要来源为Cr，P、S对团簇CrPS₄的磁性有削弱作用，且同一构型，不同S原子，对其削弱作用不同；电子在s轨道及p轨道均发生了自旋方向的改变。\n

Abstract:\n\tIn order to explore the paramagnetic properties of CrPS₄at a temperature of 298.15K, and to contribute theoretical basis for subsequent research and applications. The article is based on density functional theory, using B3LYP functional and def2-tzvp basis set, using Gaussian09 quantum chemistry software, through the analysis of the single electron number, spin population, density of states and electron spin density difference diagram of the 16 configurations of the cluster CrPS₄.The conclusions are as follows: When the temperature is 298.15K, the magnetic moment of the cluster CrPS₄is positive, which is paramagnetic.The magnetism of the quadruplet state is better than that of the doublet state; for the s, d, and f orbitals, the single electrons are mostlyαelectrons with upward spin, and the relationship between the contribution rate to the magnetism is as follows: d orbital>s orbital>f orbital, and most p orbitals areβelectrons with downward spin, which has a weakening effect on the magnetism of the cluster; from the atomic point of view, the main source of magnetism is Cr, P、S can weaken the magnetism of cluster CrPS₄, and different S have different weakening effects in the same configuration; the spin directions of electrons in both s orbital and p orbital have changed.\n


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