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Ru13原子簇基态的磁性

邓开明 肖传云 杨金龙 龙期威

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Ru13原子簇基态的磁性

邓开明, 肖传云, 杨金龙, 龙期威

THE MAGNETIC PROPERTIES OF THE GROUND STATE OF Ru13 CLUSTER

DENG KAI-MING, XIAO CHUAN-YUN, YANG JIN-LONG, LONG QI-WEI
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  • 采用离散变分局域自旋密度泛函方法,研究了三种可能的高对称几何构型的由13个钌原子组成的Ru13原子簇的电子结构.结果表明,所有具有不同对称性的Ru13原子簇在它们各自的平衡位置处都有两重磁性解,从能量上看,每一种构型的低自旋解都比高自旋解更为稳定.基态原子簇为IhRu13原子簇,具有4μB的磁矩,或每个原子具有0.31μB的磁矩.这与实验测得的Ru13原
    The electronic structures of 13-atom Ru clusters with three possible high-symmetry geometries have been studied using the discrete-variational local-spin-density-functional method. The results indicata that all clusters with different symmetry at their equilibrium configuration have two magnetie solutions, and the low-spin solutions of the clusters are energetically more stable than the high-spin solutions of the clusters for each kind of symmetry. The ground state is the IhRu13 cluster, and has the magnetic moment of 4μB, or 0.31μB per atom, which is in good agreement with the upper limit of experimental observation, 0.29μB per atom. The reason for the contradiction of the magnetic moments between previous theory and experiment is that multiple magnetic solutions exist for the Kohn-Sham equations. The calculated results are compared and discussed with those of the previous theory. The real geometry of the Ru13 cluster is suggested to be a distorted icosahedron.
    • 基金项目: 国家自然科学基金和南京理工大学青年科学基金资助的课题.
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  • 文章访问数:  7079
  • PDF下载量:  705
  • 被引次数: 0
出版历程
  • 收稿日期:  1995-09-05
  • 修回日期:  1996-04-26
  • 刊出日期:  1996-06-05

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