On the signatures of oxygen vacancies in O1s core level shifts

Density functional theory calculations are used to investigate O1s surface core level shifts for MgO(100), ZnO(101¯0), In2O3(111) and CeO2(111). Shifts calculated the pristine surfaces together with containing oxygen vacancies dissociated H2. Pristine show small negative respect bulk components found have a minor effect on binding energies of neighboring atoms. OH-groups formed by H2 dissociation yield shifted higher as compared atoms in bulk. The results stress difficulties assigning core-level suggest that assignments explored oxides should be reconsidered.