Density functional based calculations for Fen (n[less-than-or-equals, slant]32)
Abstract
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 genetic algorithm. Results for smaller clusters up to Fe 17 are validated against more sophisticated density functional theory calculations. Our magnetic moment data show a strong change around Fe 13 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.
- Publication:
-
Chemical Physics
- Pub Date:
- February 2005
- DOI:
- 10.1016/j.chemphys.2004.03.034
- Bibcode:
- 2005CP....309...23K