Eur. Phys. J. D 24, 85-88 (2003)
https://doi.org/10.1140/epjd/e2003-00136-3

Structure and magnetism on iron oxide clusters Fe_nO_m(n = 1-5): Calculation from first principles

¹ Department of Computational Science, Faculty of Science, Kanazawa University, Kanazawa 920-1192, Japan
² Division of Materials Physics, Department of Physical Science, Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama-cho, Toyonaka 560-8531, Japan
³ Faculty of Engineering, Shizuoka University, Hamamatsu 432-8561, Japan

Corresponding author: ^a oda@cphys.s.kanazawa-u.ac.jp

Received: 10 September 2002
Published online: 3 July 2003

Abstract

We have studied structural and magnetic properties in small iron oxide clusters, Fe_nO_m (), by means of the first–principles calculation based on the density functional theory. We have used not only the usual spin polarized scheme, but also the scheme for noncollinear magnetism to carry out efficient optimization in magnetic structure. The result of FeO_m () is in good agreement with the previous work. We found the stable adduct clusters in FeO₅ and FeO₆. The bridge site of oxygen atom is more favorable in energy than any other site for the clusters of Fe_nO (). As increasing the number of oxygen atoms, the alignment of Fe magnetic moments changes from ferromagnetic configuration to antiferromagnetic one at Fe_nO_n ().