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 O_1–6 vacancies.

中文翻译：

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In 2 O 3（011）纳米晶体表面的氧化学吸附

摘要-

密度泛函计算用于研究化学计量和不完美的₂ O ₃（011）表面的结构和电子性质。我们计算在氧化铟纳米晶体表面上形成中性氧空位的能量，并分析在基态（三重态）的氧原子在具有不同电荷状态的O ₄空位的模型不完善表面上的吸附。结果表明，\（V _ {{\ text {O}}} ^ {{2 +}} \）空位上的吸附是最有利的，所涉及的氧原子从三重态转换为单重态。我们考虑中性O _1–6空位上不同初始几何构型的氧分子吸附。