The interaction of oxygen with small gold clusters
Published Web Locationhttps://lib.dr.iastate.edu/chem_pubs/421
A study was performed on the interaction of oxygen with small gold clusters. The geometry and the binding energy of oxygen to Aun was determined using density functional theory (DFT), second order perturbation theory, and singles and doubles coupled cluster theory with perturbative triples methods. It was found that it is likely that the errors in DFT appear not because of gold, but because oxygen binding to a metal cluster is a particularly difficult problem.