THEORETICAL-ANALYSIS OF ADSORPTION PROPERTIES AND VIBRATIONAL BEHAVIOR OF O-2 ON AG (110) SURFACE WITH AB-INITIO CM AND DAM CALCULATIONS

Chemisorption properties and vibrational behaviors of molecular oxygen on Ag (110) surface have been studied by the cluster model (CM) and dipped adcluster model (DAM) with an Ag-6 cluster. Two stable states, (1)A(1) [1(1) over bar0$] and (3)A(2) [001], have been found and assigned to peroxide (O-2(2-)) and superoxide (O-2(-)) species, respectively. Theoretically predicted adsorption geometries and vibrational frequencies for these states are similar to those measured in the experiments. With the DAM method, the calculated adsorption energies agree well with the experimental value. The O-2(2-) species is predicted to be more stable than the O-2(-) species. Cluster size and basis set effects have also been investigated.