Journal of Guangxi Normal University(Natural Science Edition) ›› 2024, Vol. 42 ›› Issue (2): 159-165.doi: 10.16088/j.issn.1001-6600.2023072601

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Analysis of Electronic Properties of Cluster MnPS3

YUAN Lin, FANG Zhigang*, LIU Li’e, WEI Daixia, SONG Jingli   

  1. School of Chemical Engineering, University of Science and Technology, Anshan Liaoning 114051, China
  • Received:2023-07-26 Revised:2023-09-04 Published:2024-04-22

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Abstract: In order to explore the electronic properties of cluster MnPS3, a model of cluster MnPS3 is designed, which is optimized by density functional theory at B3LYP/def2-tzvp level, and nine optimal configurations are obtained. The electron properties of MnPS3 cluster are comprehensively analyzed by means of atomic charge, population and electron spin density. Among them, it can be seen from the population analysis of MnPS3 cluster that the electrons flow to the remaining orbitals mainly from the 3d orbitals of Mn atom, 3s and 3p orbitals of P atom and 3s orbitals of S atom. Through the analysis of the charge quantity of each atom in the cluster, it can be seen that Mn atom and P atom are the main providers of electrons, and the electron loss ability of Mn atom is stronger than that of P atom, while S atom is the main accepter of electrons. The analysis of electron spin density of MnPS3 cluster shows that if the electrons are evenly distributed between atoms and there are more spin-down electrons between atoms, the MnPS3 cluster can have better stability.

Key words: MnPS3, two-dimensional magnetic materials, population, electron spin density, topology, density functional theory

CLC Number:  O641.12
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