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


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2003-06

AUTHORS

H. Shiroishi, T. Oda, I. Hamada, N. Fujima

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). More... »

PAGES

85-88

Identifiers

URI

http://scigraph.springernature.com/pub.10.1140/epjd/e2003-00136-3

DOI

http://dx.doi.org/10.1140/epjd/e2003-00136-3

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1051141357


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