DFT calculations of clusters: Evidence for Cu2O building blocks

The structures of Cu n O m + / 0 and Cu n O m H l + / 0 clusters are obtained by DFT calculations. Clusters with even and odd number of copper atoms can be, respectively represented as ( Cu 2 O ) n + and [(Cu2O)nCu]+. The latter are highly symmetrical and show positive charge uniformly distributed on the Cu atoms, whereas in the former, one of the Cu2O subunits exhibits a higher positive charge. It is found that the divalent oxygen of Cu2O is the reactive site involved in cluster growing. The structures of Cu n O m H 2 + / 0 and Cu2nOnH+/0, correspond, respectively to hydrated and hydrogenated clusters.