Abstract

The geometrical structures, relative stabilities, and electronic properties of bimetallic Au n Mg ( n = 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 – 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 Au 2Mg, 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.

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