物理化学学报 >> 2008, Vol. 24 >> Issue (07): 1252-1256.doi: 10.3866/PKU.WHXB20080722

研究论文 上一篇    下一篇

(CoCr)n (n=1-5)合金团簇的结构和磁性

吕瑾; 许小红; 武海顺   

  1. 山西师范大学化学与材料科学学院, 山西 临汾 041004
  • 收稿日期:2007-11-20 修回日期:2008-04-08 发布日期:2008-07-04
  • 通讯作者: 武海顺 E-mail:wuhs@dns.sxnu.edu.cn

Structure and Magnetismof (CoCr)n (n=1-5) Alloy Clusters

LV Jin; XU Xiao-Hong; WU Hai-Shun   

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China
  • Received:2007-11-20 Revised:2008-04-08 Published:2008-07-04
  • Contact: WU Hai-Shun E-mail:wuhs@dns.sxnu.edu.cn

摘要: 采用密度泛函理论中的广义梯度近似(GGA)对(CoCr)n (n=1-5)团簇的几何结构、电子结构和磁性进行了系统的研究, 确定了团簇的基态和亚稳态. 结果表明, CoCr二元合金团簇的基态几何构型呈对称有序排列, 其磁性均呈反铁磁性耦合; 团簇键长和配位数的大小对原子局域磁性有很明显的影响; 受Cr原子的影响, 在(CoCr)4团簇中, 非相邻的Co原子之间呈现反铁磁性耦合.

关键词: 基态构型, 合金团簇, 磁矩, 反铁磁性, 态密度

Abstract: Geometry structures, electronic structures, and magnetic properties of (CoCr)n (n=1-5) clusters were systematically investigated by using density functional theory with generalized gradient approximation (GGA). The ground state and metastable state of clusters were confirmed. The research results indicated that geometric configurations of the ground state CoCr alloy clusters showed symmetry and ordered arrangement; magnetisms of alloy clusters all showed anti-ferromagnetic coupling, coordination number and bond length of CoCr alloy clusters had obvious influence on local magnetism; and due to the influence of chromium atom, in (CoCr)4 cluster, non-adjacent Co atoms presented anti-ferromagnetic coupling.

Key words: Structure of ground state, Alloy cluster, Magnetic moment, Anti-ferromagnetic, Density of state

MSC2000: 

  • O641