Structure, Electronic Properties and Interaction of MRnn +(n=1-3, M = Cu, Ag and Au) Clusters: Ab Initio Calculations

The structures and stabilities of MRn (n) (+) (n = 1-3, M = Cu, Ag and Au) series at the CCSD(T) theoretical level are performed. The n = 2 systems are more stable than its neighbours. The role of the interaction is investigated using the natural bond orbital analysis, Laplacian, electron localization function and reduced density gradient analysis. The results show the intermediate character in the M-Rn interaction.