Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (10): 1891-1896.doi: 10.3866/PKU.WHXB20081026

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Cluster Structures and Electronic Properties of FMBen (FM=Fe, Co, Ni; n=1-12) Clusters

GE Gui-Xian, LUO You-Hua, ZHANG Jian-Wei   

  1. Key Laboratory of Ecophysics, Department of Physics, Normal College, Shihezi University, Shihezi 832003, The Xinjiang Uygur Autonomous Region, P. R. China; School of Science, East China University of Science and Technology, Shanghai 200237, P. R. China; School of Physics, Peking University, Beijing 100871, P. R. China
  • Received:2008-04-07 Revised:2008-05-20 Published:2008-10-08
  • Contact: GE Gui-Xian

Abstract: Structures, electronic and magnetic properties of FMBen (FM=Fe, Co, Ni; n=1 -12) have been investigated by generalized gradient approximation of density functional theory. It is different from the magic number of Ben+1 (n=1-12) in view of the electronic shell model, and the strong stability of FMBen is explained by the geometric model. In contrast with Ben+1 (n=1-12) clusters, it is found that the doped ferromagnetic element is capped on host clusters and remains on the surface of host clusters; the doped atoms increase the stability of beryllium clusters. The calculated second-order difference of energies shows that FeBe5 and FeBe10, CoBe5 and CoBe10, NiBe4 and NiBe10 are the most stable ones among the studied clusters. The magnetic moments of FMBen show different rules with different doped atoms.

Key words: FMBen clusters, Magnetic moment, Electronic property


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