SurfaceScience21 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 101: Poster Session VIII: Oxides and insulators: Adsorption and reaction of small molecules II

O 101.4: Poster

Donnerstag, 4. März 2021, 13:30–15:30, P

Signatures of oxygen vacancies in O1s core level shifts — Alvaro Posada-Borbon, Noemi Bosio, and •Henrik Grönbeck — Chalmers University of Technology, Gothenburg, Sweden

Density functional theory calculations are used to investigate O1s surface core level shifts for MgO(100), ZnO(10-10), In2O3(111) and CeO2(111). Shifts are calculated for the pristine surfaces together with surfaces containing oxygen vacancies and dissociated H2 and H2O. Pristine surfaces show small negative shifts with respect to the bulk components and oxygen vacancies are found to have minor effects on the O1s binding energies of neighboring oxygen atoms. OH-groups formed by H2 or H2O dissociation yield binding energies shifted to higher energies as compared to the oxygen atoms in the bulk. The results exemplify the difficulties in assigning core-level shifts and suggest that assignments of shifts in O1s binding energies to neighboring oxygen vacancies for the explored oxides should be reconsidered.