Structural, electronic, and magnetic properties in FeAIAun （n = 1-6） clusters： A first-principles study

The geometries, electronic and magnetic properties of the trimetallic clusters FeA1Aun （n = 1-6） are systematically investigated using density functional theory （DFI＇）. A number of new isomers are obtained to probe the structural evolutions. All doped clusters show larger relative binding energies than pure Aun＋2 partners, indicating that doping with Fe and A1 atoms can stabilize the Aun clusters. The highest occupied molecular orbital-lowest unoccupied molecular orbital （HOMO- LUMO） gaps, vertical ionization potentials and vertical electron affinities are also studied and compared with those of pure gold clusters. Magnetism calculations demonstrate that the magnetic moments of FeA1Aun clusters each show a pronounced odd-even oscillation with the number of Au atoms.