Density functional based calculations for Fen (n⩽32)

We investigate magnetic and structural properties of iron clusters up to Fe32, 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 genetic algorithm. Results for smaller clusters up to Fe17 are validated against more sophisticated density functional theory calculations. Our magnetic moment data show a strong change around Fe13 being unique in this size range. For the larger cluster sizes a smooth decrease of the clusters average spin magnetic moments is found in good agreement with experimental data.