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

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Abstract.

We have studied structural and magnetic properties in small iron oxide clusters, FenOm (n = 1-5), 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 FeOm (m = 1-4) 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 FenO (n = 2-5). As increasing the number of oxygen atoms, the alignment of Fe magnetic moments changes from ferromagnetic configuration to antiferromagnetic one at FenOn (n = 2-4).

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Correspondence to T. Oda.

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Received 10 September 2002 Published online 3 July 2003

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Shiroishi, H., Oda, T., Hamada, I. et al. Structure and magnetism on iron oxide clusters FenOm (n = 1-5): Calculation from first principles. Eur. Phys. J. D 24, 85–88 (2003). https://doi.org/10.1140/epjd/e2003-00136-3

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  • DOI: https://doi.org/10.1140/epjd/e2003-00136-3

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