The study on structures and properties of Run and Run Au(n=1-12) clusters by density functional theory

The geometries, the stabilities, and the electronic properties of RunAu and Ru-n (n = 1-12) clusters are systematically investigated by the density functional theory. The results suggest that the lowest energy structures for RunAu clusters can be obtained by substituting one Ru atom in Run+1 clusters with Au atom. The geometries of RunAu clusters are similar to those of Run+1 clusters except local structural distortions. The second-order difference and fragmentation energy show that Ru-5, Ru-8, Ru5Au, and Ru8Au clusters are the most stable among these studied clusters, the doped Au atoms do not change the relative stabilities of Ru-n clusters; the Au impurities increase the chemical activities of Ru-n clusters, and the value of gap is determined mainly by the electron-pairing effect; the doped Au atoms increase the total magnetic moments of Ru-n Au in most cases.