2008 Volume 49 Issue 11 Pages 2437-2440
Using density functional theory calculations we have investigated the geometries and electronic structures of a series of neutral alkaline earth auride clusters with chemical formula Au4M, with M=Mg, Ca, Sr, and Ba. These clusters are formally made of an Au42− unit and a doubly-charged M2+ cation. Of the three geometries investigated herein, namely planar, square-pyramidal, and lantern-type geometry, the planar structure is the most energetically favored. Because all structures are characterized by positive vibrational frequencies, these clusters represent local minima on the corresponding potential energy hypersurface.