Structural, electronic, and magnetic properties in FeAlAun (n = 1–6) clusters: A first-principles study**Project supported by the National Natural Science Foundation of China (Grant Nos. 11204079, 11304096, and 11404333) and the Natural Science Foundation of Shanghai, China (Grant No. 12ZR1407000).

Abstract

The geometries, electronic and magnetic properties of the trimetallic clusters FeAlAun (n= 1–6) are systematically investigated using density functional theory (DFT). 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 Al 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 FeAlAun clusters each show a pronounced odd–even oscillation with the number of Au atoms.