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- W2275759948 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 Au-n 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." @default.
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- W2275759948 date "2015-06-01" @default.
- W2275759948 modified "2023-10-14" @default.
- W2275759948 title "Structural, electronic, and magnetic properties in FeAlAu n ( n = 1–6) clusters: A first-principles study" @default.
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