团簇MnPS_(3)磁学性质分析  

Analysis of the magnetic properties of cluster MnPS_(3)

作　　者：原琳 方志刚[1] 宋静丽 刘立娥 魏代霞 YUAN Lin;FANG Zhigang;SONG Jingli;LIU Li'e;WEI Daixia(School of Chemical Engineering,University of Science and Technology Liaoning,Anshan 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：《扬州大学学报（自然科学版）》2023年第1期33-39,共7页Journal of Yangzhou University：Natural Science Edition

基　　金：国家自然科学基金资助项目(51634004);国家级大学生创新创业训练计划资助项目(202110146027,202110146009,202110146016);辽宁省大学生创新创业训练计划资助项目(202110146049,202110146052,202110146030,202110146055,202110146040,202110146056)。

摘　　要：为探究团簇MnPS_(3)的磁学性质,设计了团簇MnPS_(3)的初始构型,并运用密度泛函理论(density functional theory,DFT)在B3LYP/def2-tzvp水平下对其进行优化处理,最终得到6种单重态和3种三重态稳定构型.利用Multiwfn程序计算团簇MnPS_(3)三重态构型的成单电子数、自旋布居数、自旋磁矩、轨道态密度及电子自旋密度差等磁性相关数据.结果表明,各轨道对团簇MnPS_(3)磁性的贡献大小为d轨道>p轨道>s轨道>f轨道;金属Mn原子对团簇MnPS_(3)磁性的影响较大,非金属原子P和S对团簇MnPS_(3)磁性的影响较小;d轨道态密度图对称性较差,且对应峰值相差较大,故d轨道是团簇MnPS_(3)磁性的主要贡献者.In order to explore the magnetic properties of cluster MnPS_(3),the initial configuration of cluster MnPS_(3)is designed,and it is optimized at the B3LYP/def2-tzvp level by density functional theory(DFT),and finally 6 stable configurations in singlet and 3 stable configurations in triplet state are obtained.The Multiwfn program is used to calculate the number of single electrons,spin cloth population,spin magnetic moment,orbital state density map and electron spin density difference map of the cluster MnPS_(3)triplet configuration.The analysis results show that the contribution of each orbital to the magnetic properties of the cluster MnPS_(3)is d orbit>p orbit>s orbit>f orbit.Metal Mn atoms have a greater influence on the magnetic properties of cluster MnPS_(3),while non-metallic atoms P and S have less influence on cluster MnPS_(3)magnetism.The d orbital density map has poor symmetry and a large difference in the corresponding peaks,so the d orbital is the main contributor to the magnetism of cluster MnPS_(3).

关 键 词：团簇MnPS_(3) 态密度 磁性 磁矩 自旋布居数 

分 类 号：O641.12[理学—物理化学]