团簇MnPS3电子性质分析

doi:10.16088/j.issn.1001-6600.2023072601

广西师范大学学报（自然科学版） ›› 2024, Vol. 42 ›› Issue (2): 159-165.doi: 10.16088/j.issn.1001-6600.2023072601

团簇MnPS₃电子性质分析

原琳, 方志刚^*, 刘立娥, 魏代霞, 宋静丽

辽宁科技大学化学工程学院, 辽宁鞍山 114051

收稿日期:2023-07-26 修回日期:2023-09-04 发布日期:2024-04-22
通讯作者: 方志刚(1964—), 男, 辽宁鞍山人, 辽宁科技大学教授, 博导。 E-mail: lnfzg@163.com
基金资助:
国家自然科学基金重点项目(51634004); 国家级大学生创新创业训练计划项目(202210146008, 202210146011, 202210146009, 202110146027, 202010146009, 202010146016); 辽宁省大学生创新创业训练计划项目(S202210146020, S202210146017, S202210146021)

Analysis of Electronic Properties of Cluster MnPS₃

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

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

摘要/Abstract

摘要： 为探究团簇MnPS₃的电子性质,设计出团簇MnPS₃模型,运用密度泛函理论,在B3LYP/def2-tzvp水平下对其进行优化处理,最终得到9种优化构型;利用原子电荷量、布居数以及电子自旋密度对团簇MnPS₃的电子性质进行综合分析。实验结果表明,由团簇MnPS₃布居数可知,电子主要由Mn原子的3d轨道、P原子的3s和3p轨道以及S原子的3s轨道流向剩余轨道;由团簇各原子的电荷量可知,Mn和P是电子的主要提供者,且Mn的失电子能力强于P,S则是电子的主要接受者;由团簇MnPS₃电子自旋密度可知,若原子间电子均匀分布以及原子间存在更多自旋向下的电子,则可能使团簇MnPS₃具有更良好的稳定性。

关键词: MnPS₃, 二维磁性材料, 布居数, 电子自旋密度, 拓扑学, 密度泛函理论

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

中图分类号: O641.12

原琳, 方志刚, 刘立娥, 魏代霞, 宋静丽. 团簇MnPS₃电子性质分析[J]. 广西师范大学学报（自然科学版）, 2024, 42(2): 159-165.

YUAN Lin, FANG Zhigang, LIU Li’e, WEI Daixia, SONG Jingli. Analysis of Electronic Properties of Cluster MnPS₃[J]. Journal of Guangxi Normal University(Natural Science Edition), 2024, 42(2): 159-165.

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团簇MnPS₃电子性质分析

Analysis of Electronic Properties of Cluster MnPS₃

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