Interaction of Coinage Metal Clusters with Chalcogen Dihydrides

Nanocluster coinage metals and compounds have attracted attention in the areas of medicine, catalysis, fabrication of nanodevices, and other applications due to their unique physical and chemical properties. In the past few years, atomic and molecular chemisorptions on small coinage metal clusters, especially gold, have received considerable attention, both experimentally and theoretically. To design new molecular devices, it is extremely important to analyze the chemical interactions of molecular systems at the junctions. Therefore, in the present work, we focused on the interactions between chalcogens and three coinage metals, gold, silver, and copper. Interactions of chalcogen dihydrides (H2E; E= O, S, and Se) with coinage nanoclusters (M3 and M4; M = Cu, Ag, and Au) are studied theoretically, and the structural, electronic, and bonding properties of these complexes are considered. The nature of M-E bonds is also interpreted by means of the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analyses.