The interaction between O₂ and magnetite (Fe₃O₄) (1 1 1) surface is investigated using density functional theory (DFT). The calculated results show that O₂ perpendicular to the Fe_tet-terminated and parallel to the Fe_oct-terminated are the two of the most stable configurations, which is converted to a similar structure after optimization. The adsorbed O₂ gains charges from the nearest Fe atom, while the Fe atom gets compensation from the surface. Further analysis of two stable structures show that there is a strong interaction between O₂ and Fe₃O₄ (1 1 1) surface, and the O–O bond is elongated and weakened after adsorption.

中文翻译：

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氧与（Fe 3 O 4）（1 1 1）表面相互作用的原子尺度研究

利用密度泛函理论（DFT）研究了O ₂与磁铁矿（Fe ₃ O ₄）（1 1 1）表面之间的相互作用。计算结果表明，垂直于Fe _tet端基和平行于Fe _oct端基的O ₂是最稳定的两个构型，经过优化后转化为相似的结构。吸附的O ₂从最近的Fe原子获得电荷，而Fe原子从表面获得补偿。对两种稳定结构的进一步分析表明，O ₂和Fe ₃ O ₄之间存在很强的相互作用 （1 1 1）表面，并且O–O键在吸附后被拉长和减弱。