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• W4361190800 abstract "The (111) facet of magnetite (Fe3O4) 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 Feoct2 termination under reducing conditions. All three structures change the coordination of iron in the kagome Feoct1 layer to be tetrahedral. With atomically resolved microscopy techniques, we show that the termination that coexists with the Fetet1 termination consists of tetrahedral iron capped by 3-fold coordinated oxygen atoms. This structure explains the inert nature of the reduced patches." @default.
• W4361190800 created "2023-03-31" @default.
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• W4361190800 date "2023-03-28" @default.
• W4361190800 modified "2023-10-09" @default.
• W4361190800 title "Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe₃O₄(111)" @default.
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• W4361190800 doi "https://doi.org/10.1021/acs.jpclett.3c00281" @default.
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