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(CuSe)n(n=1-10)团簇结构稳定性与磁性的理论研究
Theoretical Studies on the Structural Stability and Magnetism of (CuSe)n(n=1-10) Clusters
摘要点击 115  全文点击 23  投稿时间:2018-04-03  修订日期:2018-05-02
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DOI编号  
中文关键词   (CuSe)n团簇  稳定性  磁性  第一性原理
英文关键词   (CuSe)n cluster  stability  magnetism  first principles
基金项目   
作者单位E-mail
莫秋燕 凯里学院 103047249@qq.com 
张颂 凯里学院 zhangsong.3435@163.com 
吴家隐 中国电信股份有限公司广东研究院 57673204@qq.com 
中文摘要
    本文采用包含广义梯度近似的密度泛函理论对铜、硒二元团簇(CuSe)n(n=1-10)的结构稳定性与磁性质进行系统的研究,发现:(CuSe)n(n=1-10)二元团簇的原子总数为8时几何结构出现由平面向立体的转变行为, 且Cu3Se3为 “幻数”构型。同时,(CuSe)n(n=1-10)团簇的平均结合能比同尺寸单质铜团簇的大,因此混合团簇(CuSe)n(n=1-10)具有比单质铜团簇更强的稳定性;另外,根据(CuSe)n(n=1-10)团簇的二阶差分能和HOMO-LUMO能隙随尺寸增加的演化趋势可获知,Cu8Se8的结构极其稳定。最后,对团簇磁性的研究发现,铜硒团簇展现出比较特别的磁性,其中,Cu3Se3的总磁矩为3μB,且磁性主要来源于硒原子,而当n=4,6,8和10时,(CuSe)n(n=1-10)团簇磁性出现淬灭现象。
英文摘要
    The structural stability and magnetism of same proportion binary clusters (CuSe)n(n=1-10) have been investigated systematically by using the first principles method based on density functional theory.The results show that the structure of binary cluster (CuSe)n(n=1-10) transforms from planar to three-dimensional structure at total atom number N = 8,and Cu3Se3 is considered as ‘magic’ structure. The average binding energy of doped clusters is larger than that of the pure copper clusters. When the stability is enhanced remarkably, the second-order differential energy and HOMO-LUMO energy gap of (CuSe)n(n=1-10) clusters increase as growth of the size, which show that the structure of Cu8Se8 is extremely stable. By studying the magnetic moments of clusters, we found that the doped clusters present special magnetism relative to pure copper clusters. The total magnetic moment of Cu3Se3 cluster is about 3μB, which mainly comes from selenium atoms. When n=4,6,8 and 10, the quenching of magnetic moments has been found in the (CuSe)n(n=1-10) clusters.

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