(CoCr)n(n=15)合金团簇的结构和磁性.pdf

理化学学报(Wuli Huaxue Xuebao) 1252 A cta Phys. Chim. Sin., 2008, 24(7) ：1252-1256 July [Article] (CoCr)n (n=1-5)合金团簇的结构和磁性 瑾 许小红 武海顺 (山西师范大学化学与材料科学学院, 山西临汾 041004) 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 ; 受Cr 原子的影 , 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 中图分类号： O641; O664 Structure and Magnetism of (CoCr)n (n=1-5) Alloy Clusters L譈 Jin XU Xiao Hong WU Hai Shun (School of Chemistry and Material Science, Shanxi Normal University, Linf en 041004, Shanxi Province, P. R. China) 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 在自动化工业和石油催化方面, 二元过渡金属