Structure and magnetism on iron oxide clusters Fe nO m ( n = 1-5): Calculation from first principles |
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| Authors: | H. Shiroishi T. Oda I. Hamada N. Fujima |
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| Affiliation: | (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 |
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| Abstract: | ![]()
We have studied structural and magnetic properties insmall iron oxide clusters,FenOm (n = 1-5), by means of thefirst-principles calculation based on the density functionaltheory. We have used not only the usual spin polarized scheme,but also the scheme for noncollinear magnetism to carry outefficient optimization in magnetic structure. The result ofFeOm (m = 1-4) is in good agreementwith the previous work. We found the stable adduct clusters inFeO5 and FeO6. Thebridge site of oxygen atom is more favorable in energy than anyother site for the clusters of FenO(n =2-5). As increasing the number of oxygen atoms, thealignment of Fe magnetic moments changes from ferromagneticconfiguration to antiferromagnetic one atFenOn (n =2-4). Received 10 September 2002 Published online 3 July2003 |
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| Keywords: | 61.46.+w Nanoscale materials: clusters, nanoparticles,nanotubes, and nanocrystals 75.75.+a Magnetic properties ofnanostructures 71.15.Pd Molecular dynamics calculations(Car-Parrinello) and other numericalsimulations |
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