Geometry and electronic structure of magic iron oxide clusters

The magic iron oxide cluster Fe13O8 is found by using a reactive laser vaporized cluster source. From first-principles calculations, the equilibrium geometry is determined to be of D4h symmetry. Comparing with Fe13O6, Fe12O9, and Fe14O7, Fe13O8 has a closed electron configuration in highest occupied molecular orbital (HOMO), a large gap of HOMO-lowest unoccupied molecular orbital, and large binding energy, which suggest that it is most stable, confirming our experimental observation. The main interaction between oxygen and iron atoms in the cluster is the hybridization between O-2p and Fe-3d orbitals. The electronic structure and magnetic properties for this magic iron oxide cluster are discussed in detail