Geometries, stabilities, and electronic properties of gold–magnesium (AunMg) bimetallic clusters

The geometrical structures, relative stabilities, and electronic properties of bimetallic AunMg (n=1–8n=1–8) clusters have been systematically investigated by means of first-principle density functional theory. The results show that the ground-state isomers have planar structures for n=1–7n=1–7. Here, the calculated fragmentation energies, the second-order difference of energies, the highest occupied–lowest unoccupied molecular orbital energy gaps, and the hardness exhibit a pronounced odd–even alternation, manifesting that the clusters, especially Au2Mg, with even-number gold atoms have a higher relative stability. On the basis of natural population analysis, the charge transfer and magnetic moment are also discussed.

► We study the structures, stabilities, and electronic properties of AunMg clusters.
► Higher stabilities are found for the clusters with even-number gold atoms.
► Natural charges transfer from Mg atom to Au atoms in the most stable configurations.
► Clusters with odd-number gold atoms have the total magnetic moments of 1μB1μB.