Abstract
We investigate magnetic and structural properties of iron clusters from Fe53 to Fe57 around the first peak in the experimental magnetic moment data at Fe55. A density-functional based tight-binding scheme, fully incorporating the effects of spin-polarization and charge transfer in a self-consistent manner, has been used. The potential hypersurfaces have been scanned by an unconstrained search using a genetic algorithm. We find icosahedral structures to be energetically favorable. These clusters show non-ferromagnetic spin-ordering leading to small average magnetic moments in their ground states. We establish a connection between the magnetic moments and the perturbation of icosahedral symmetry. This is interpreted further on the level of atomic spin-populations by examining the magnetic behavior of the Fe55 icosahedron.
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