Abstract
Density-functional calculations are used to study the structural and electronic properties of stoichiometric and imperfect In2O3 (011) surfaces. We calculate energies of formation of neutral oxygen vacancies on the surface of an indium oxide nanocrystal and analyze the adsorption of an oxygen atom in its ground (triplet) state on a model imperfect surface having O4 vacancies in different charge states. The results indicate that adsorption on a $$V_{{\text{O}}}^{{2 + }}$$ vacancy is the most energetically favorable and that the oxygen atom involved switches from a triplet state to a singlet one. We consider oxygen molecule adsorption from different initial geometric configurations on neutral O1–6 vacancies.
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