团簇MnPS_(3)电子性质分析  

Analysis of Electronic Properties of Cluster MnPS_(3)

作　　者：原琳 方志刚[1] 刘立娥 魏代霞 宋静丽 YUAN Lin;FANG Zhigang;LIU Li’e;WEI Daixia;SONG Jingli(School of Chemical Engineering,University of Science and Technology,Anshan Liaoning 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：《广西师范大学学报（自然科学版）》2024年第2期159-165,共7页Journal of Guangxi Normal University:Natural Science Edition

基　　金：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)。

摘　　要：为探究团簇MnPS_(3)的电子性质,设计出团簇MnPS_(3)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MnPS_(3)的电子性质进行综合分析。实验结果表明,由团簇MnPS_(3)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MnPS_(3)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MnPS_(3)具有更良好的稳定性。In order to explore the electronic properties of cluster MnPS_(3),a model of cluster MnPS_(3)is designed,which is optimized by density functional theory at B3LYP/def2-tzvp level,and nine optimal configurations are obtained.The electron properties of MnPS_(3)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 MnPS_(3)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 MnPS_(3)cluster shows that if the electrons are evenly distributed between atoms and there are more spin-down electrons between atoms,the MnPS_(3)cluster can have better stability.

关 键 词：MnPS_(3) 二维磁性材料 布居数 电子自旋密度 拓扑学 密度泛函理论 

分 类 号：O641.12[理学—物理化学]