LOCAL SPIN-DENSITY ELECTRONIC-STRUCTURES AND MAGNETIC-PROPERTIES OF SMALL IRON CLUSTERS

The atomic structures and physical properties of small iron clusters h ave been calculated using density functional theory with the local spi n-density approximation. We have found that the small iron clusters te nd to form compact structures. The magnetic moments are found to be la rger than the bulk value, which is in good agreement with experimental data. The results on the electronic properties and ionization potenti als for small clusters in the ground state are also discussed.