Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (07): 1252-1256.doi: 10.3866/PKU.WHXB20080722

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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

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


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