Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1859595 | Physics Letters A | 2011 | 6 Pages |
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.