物理化学学报 >> 2010, Vol. 26 >> Issue (09): 2510-2514.doi: 10.3866/PKU.WHXB20100926

量子化学及计算化学 上一篇    下一篇

GenEu (n=1-13)团簇的结构、电子及磁性质

井群, 葛桂贤, 曹海宾, 黄旭初, 刘效勇, 闫红霞   

  1. 石河子大学师范学院物理系, 生态物理重点实验室, 新疆 石河子 832000
  • 收稿日期:2010-05-12 修回日期:2010-07-08 发布日期:2010-09-02
  • 通讯作者: 曹海宾 E-mail:caohb@shzu.edu.cn

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

摘要:

利用密度泛函理论在广义梯度近似下研究了GenEu (n=1-13)团簇的生长模式和磁性. 结果表明: 对于 GenEu (n=1-13)团簇的基态结构而言, 没有Eu 原子陷入笼中. 这和SinEu 以及其它过渡金属掺杂半导体团簇的 生长模式不同.除GeEu 团簇外, GenEu (n=2-13)团簇的磁矩均为7μB. 团簇的总磁矩与Eu 原子的4f 轨道磁矩基 本相等. Ge、Eu 原子间的电荷转移以及Eu 原子的5d、6p 和6s间的轨道杂化可以增强Eu 原子的局域磁矩, 却不 能增强团簇总磁矩.

关键词: Density functional theory, GenEu clusters, Growth pattern, Magnetic property

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