中国物理B ›› 2010, Vol. 19 ›› Issue (5): 57101-57101.doi: 10.1088/1674-1056/19/5/057101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

First-principles calculation of magnetism of icosahedral Fe clusters

程志达, 凌涛, 朱静   

  1. Beijing National Center for Electron Microscopy, Tsinghua University, Beijing 100084, China;Laboratory of Advanced Materials, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, China
  • 收稿日期:2009-03-09 修回日期:2009-11-30 出版日期:2010-05-15 发布日期:2010-05-15
  • 基金资助:
    Project supported by National Natural Science Foundation of China (Grant No.~50671053).

First-principles calculation of magnetism of icosahedral Fe clusters

Cheng Zhi-Da(程志达), Ling Tao(凌涛), and Zhu Jing(朱静)†   

  1. Beijing National Center for Electron Microscopy, Tsinghua University, Beijing 100084, China; Laboratory of Advanced Materials, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, China
  • Received:2009-03-09 Revised:2009-11-30 Online:2010-05-15 Published:2010-05-15
  • Supported by:
    Project supported by National Natural Science Foundation of China (Grant No.~50671053).

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摘要： Icosahedral iron clusters are synthesized and characterized in our group by using experimental methods. But the measurements of magnetic properties still face difficulties: the sizes of the clusters and the amount of product. Therefore theoretical methods are employed to study these issues. In this paper, icosahedral iron clusters containing 13, 55, 147, 309 atoms are calculated by {\em ab initio} techniques. After the structural relaxation, the magnetism of the clusters is found to be similar to that of face centred cubic (FCC) iron with stronger ferromagnetism on surface. But the central atom of each cluster is exceptional, which has a smaller magnetic moment. We also study the electronic structural properties in the clusters for the better explanation of the magnetism. It is suggested that in small clusters, the magnetic properties still depend on the local structural arrangement.

Abstract: Icosahedral iron clusters are synthesized and characterized in our group by using experimental methods. But the measurements of magnetic properties still face difficulties: the sizes of the clusters and the amount of product. Therefore theoretical methods are employed to study these issues. In this paper, icosahedral iron clusters containing 13, 55, 147, 309 atoms are calculated by ab initio techniques. After the structural relaxation, the magnetism of the clusters is found to be similar to that of face centred cubic (FCC) iron with stronger ferromagnetism on surface. But the central atom of each cluster is exceptional, which has a smaller magnetic moment. We also study the electronic structural properties in the clusters for the better explanation of the magnetism. It is suggested that in small clusters, the magnetic properties still depend on the local structural arrangement.

Key words: ferromagnetism, iron, cluster, ab initio

中图分类号:  (Fine-particle systems; nanocrystalline materials)

  • 75.50.Tt
75.30.Cr (Saturation moments and magnetic susceptibilities) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 68.37.Lp (Transmission electron microscopy (TEM)) 73.22.-f (Electronic structure of nanoscale materials and related systems) 75.50.Bb (Fe and its alloys)