Institute of Applied Physics, Technische Universität Wien, Wiedner Hauptstraße 8-10/E134, 1040 Wien, Austria.
University of Vienna, Faculty of Physics and Center for Computational Materials Science, 1090 Wien, Austria.
J Phys Chem Lett. 2023 Apr 6;14(13):3258-3265. doi: 10.1021/acs.jpclett.3c00281. Epub 2023 Mar 28.
The (111) facet of magnetite (FeO) has been studied extensively by experimental and theoretical methods, but controversy remains regarding the structure of its low-energy surface terminations. Using density functional theory (DFT) computations, we demonstrate three reconstructions that are more favorable than the accepted Fe termination under reducing conditions. All three structures change the coordination of iron in the kagome Fe layer to be tetrahedral. With atomically resolved microscopy techniques, we show that the termination that coexists with the Fe termination consists of tetrahedral iron capped by 3-fold coordinated oxygen atoms. This structure explains the inert nature of the reduced patches.
磁铁矿（FeO）的（111）晶面已经通过实验和理论方法得到了广泛的研究，但关于其低能量表面终止的结构仍存在争议。使用密度泛函理论（DFT）计算，我们证明了三种重构结构在还原条件下比公认的 Fe 终止更有利。所有三种结构都改变了 kagome Fe 层中铁的配位方式，使其成为四面体。通过原子分辨显微镜技术，我们表明与 Fe 终止共存的终止包含由 3 配位氧原子封端的四面体铁。这种结构解释了还原斑的惰性性质。
