Abstract
The geometries, stabilities, electronic and magnetic properties of Au n Sc m (n + m = 6) clusters have been systematically investigated using density functional theory. The lowest energy structures of Au n Sc m clusters are mostly 3D structures, and the bonding strength is arranged in the order of Au-Sc > Sc-Sc > Au-Au. The calculated electronic properties reveal that the reactive activity of Au n Sc m clusters towards small molecules is higher than that of pure gold cluster. Au4Sc2 cluster may be a fairly good catalyst with higher stability and smaller HOMO-LUMO gap. Mulliken population analysis and electron deformation density show that ionic bond and covalent bond exist in the Au n Sc m clusters. The total magnetic moments of Au n Sc m clusters vary with the composition ratio of Sc to Au. At m ≤ 3, the total magnetic moments of Au n Sc m clusters are quenched, which is correlated with the charge transfer and hybridization between Au and Sc.
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