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We investigate magnetic and structural properties of iron clusters from Fe 53 to Fe 57 around the first peak in the experimental magnetic moment data at Fe 55 . 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...
We investigate magnetic and structural properties of iron clusters up to Fe 32 , well extending into the size range accessible by experiment. A density-functional based tight-binding scheme fully incorporating the effects of spin polarisation and charge transfer in a self-consistent manner has been used. The potential hypersurfaces have been scanned by an unconstrained search using a...
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