二元等比锰硫Mn_(n)S_(n)(n=1-7)团簇的结构与性质研究  

Investigation of structures and properties of binary equiatomic clusters Mn_(n)S_(n)(n = 1-7)

作　　者：边伟樾 韩健伟 刘锦 张孟 王潇 罗有华[1] BIAN Wei-Yue;HAN Jian-Wei;LIU Jin;ZHANG Meng;WANG Xiao;LUO You-Hua(East China University of Science and Technology,Shanghai 200237,China)

机构地区：[1]华东理工大学,上海200237

出　　处：《原子与分子物理学报》2021年第3期62-68,共7页Journal of Atomic and Molecular Physics

基　　金：基本科研业务费专项基金(222201714018,222201714050);2020年大学生创新创业训练计划;华东理工大学第十七届USRP项目。

摘　　要：采用密度泛函理论系统研究了二元等比锰硫团簇Mn_(n)S_(n)(n=1-7)的结构和物理性质.首先得到了体系的最低能量结构以及相应的亚稳态同分异构体,讨论了团簇几何结构的生长模式和结构稳定性.通过电荷转移和差分密度分析发现Mn原子和S原子之间离子键和共价键的共存效应可以有效提高团簇结构稳定性.当原子数为奇数和偶数时,锰硫团簇的磁矩分别为5μB和淬灭状态,呈现出奇特的二元奇偶振荡现象,通过布局分析和态密度进一步探索了团簇磁性的来源和具体分布情况.The size-dependent structural and physical properties of binary clusters Mn_(n)S_(n)(n = 1-7) with equal compositions have been systematically investigated by using relativistic all-electron density functional theory.The lowest energy structures and a number of new isomers are obtained. The structural evolution and stability with increasing size are investigated. It is found that a mixture of covalent and ionic characteristics can coexist between Mn and S atoms through the analysis of the charge transfer and deformation electron density. The pronounced even – odd alternation of the magnetic moments is observed in the MnnSnsystems. All the odd numbered MnnSnclusters are found to exhibit magnetism with the same value 5 μ_B while the magnetism quenches in the even numbered clusters. Furthermore,the origin and distribution of the magnetic properties are further explored through the population analysis and the density of states.

关 键 词：团簇 过渡金属 密度泛函理论 磁性质 

分 类 号：O561[理学—原子与分子物理]