Application of density functional theory to study the electronic structure and magnetic behavior of clusters MnPS3 (M=Fe, Co, Ni; n=0~3)

In order to expand the comparative analysis of electronic and magnetic properties of transition metal phosphate materials MPS3, the article selected iron-based transition elements Fe, Co, and Ni as metal atoms M. The configuration design and optimization of cluster MnPS3 were carried out at the calculation level of B3LYP/def2-tzvp using density functional theory, and the optimized configurations were obtained. Analysis of the electronic properties of the optimized configuration reveals thatthe electrons inside the cluster MnPS3 flow from the metal atom M and the non-metal atom P to the non-metal atom S; the S atom is the main site of the electrophilic reaction within the cluster; the electrons inside the metal atom are the main site of the nucleophilic reaction within the cluster; the configurations 2a(2), 2b(2), 3a(4), 3b(3) and 3c(2) have larger mobility of electrons and optimal electronic properties.The analysis of the magnetic properties of the optimized configurations shows that, the magnetic properties of cluster MnPS3 are also determined by the spin motion of α electrons in the p orbital, and the contribution of metal atoms to the magnetic properties of cluster MnPS3 is relatively large; the magnetic properties of configurations 1b(3), 2c(4) and 3a(4) are relatively larger than those of other configurations of the same size.