First-principles calculation of magnetism of icosahedral Fe clusters

doi:10.1088/1674-1056/19/5/057101

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.

Keywords: ferromagnetism iron cluster ab initio

Received: 09 March 2009
Revised: 30 November 2009
Accepted manuscript online:

PACS:	75.50.Tt	(Fine-particle systems; nanocrystalline materials)
	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)

Fund: Project supported by National Natural Science Foundation of China (Grant No.~50671053).

Cite this article:

Cheng Zhi-Da(程志达), Ling Tao(凌涛), and Zhu Jing(朱静) First-principles calculation of magnetism of icosahedral Fe clusters 2010 Chin. Phys. B 19 057101

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