Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (09): 2510-2514.doi: 10.3866/PKU.WHXB20100926

• QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY • Previous Articles     Next Articles

Structural, Electronic andMagnetic Properties of the GenEu (n=1-13) Clusters

JING Qun, GE Gui-Xian, CAO Hai-Bin, HUANG Xu-Chu, LIU Xiao-Yong, YAN Hong-Xia   

  1. Key Laboratory of Ecophysics and Department of Physics, Normal College, Shihezi University, Shihezi 832000,The Xinjiang Uygur Autonomous Region, P. R. China
  • Received:2010-05-12 Revised:2010-07-08 Published:2010-09-02
  • Contact: CAO Hai-Bin E-mail:caohb@shzu.edu.cn

Abstract:

The growth pattern and magnetic properties of the GenEu (n=1-13) clusters have been investigated using the density functional theory within the generalized gradient approximation. For all the ground state structures of the GenEu (n=1-13) clusters, Eu atomalways prefers to cap on the surface of the germaniumframe, which is different from the growth pattern of the SinEu cluster and other transition metal-doped semiconductor clusters. The total magnetic moments of the GenEu clusters have a constant value (7μB) except the GeEu cluster. The total magnetic moment of the GenEu clusters are mostly equal to the local magnetic moment of the 4f state of the Eu atom. Although charge transfer between Ge and Eu as well as hybridization among the 5d, 6p, and 6s states of Eu atom can enhance the local magnetic moment of Eu, it does not enhance the total magnetic moment of the GenEu clusters.

Key words: Density functional theory, GenEu clusters, Growth pattern, Magnetic property

MSC2000: 

  • O641