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引用本文格式: Bian Wei-Yue,Han Jian-Wei,Liu Jin,Zhang Meng,Wang Xiao,Luo You-Hua. Investigation of structures and properties of binary equiatomic clusters MnnSn(n=1-7) [J]. J. At. Mol. Phys., 2021, 38(3): 032004 (in Chinese) [边伟樾,韩健伟,刘锦,张孟,王潇,罗有华. 二元等比锰硫MnnSn(n=1-7)团簇的结构与性质研究 [J]. 原子与分子物理学报, 2021, 38(3): 032004]
 
二元等比锰硫MnnSn(n=1-7)团簇的结构与性质研究
Investigation of structures and properties of binary equiatomic clusters MnnSn(n=1-7)
摘要点击 84  全文点击 5  投稿时间:2020-03-27  修订日期:2020-04-28
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DOI编号   
中文关键词   团簇,过渡金属,密度泛函理论,磁性质
英文关键词   Cluster  Transitional metal  Density functional theory  Magnetic properties
基金项目   
作者单位E-mail
边伟樾 华东理工大学 caoyang01222@163.com 
韩健伟 华东理工大学 1113543934@qq.com 
刘锦 华东理工大学 10173042@mail.ecust.edu.cn 
张孟 华东理工大学 mzhang@ecust.edu.cn 
王潇 华东理工大学 laricswang@ecust.edu.cn 
罗有华 华东理工大学 yhluo@ecust.edu.cn 
中文摘要
    采用密度泛函理论系统研究了二元等比锰硫团簇MnnSn(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5uB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。
英文摘要
    The size-dependent structural and physical properties of binary clusters MnnSn(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 MnnSn systems. All the odd numbered MnnSn clusters are found to exhibit magnetism with the same value 5uB 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.

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