Oxygen-Terminated (1x1) Reconstruction of Reduced Magnetite Fe\(_3\)O\(_4\)(111)

• Published in: arXiv.org
• Main Authors: Kraushofer, Florian, Meier, Matthias, Zdeněk Jakub, Hütner, Johanna, Balajka, Jan, Hulva, Jan, Schmid, Michael, Franchini, Cesare, Diebold, Ulrike, Parkinson, Gareth S
• Format: Paper
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 23.08.2023
• Subjects: Atomic structure; Density functional theory; Iron; Magnetite; Oxygen atoms
• ISSN: 2331-8422
• DOI: 10.48550/arxiv.2308.12023

The (111) facet of magnetite (Fe\(_3\)O\(_4\)) 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\(_{\rm oct2}\) termination in reducing conditions. All three structures change the coordination of iron in the kagome Fe\(_{\rm oct1}\) layer to tetrahedral. With atomically-resolved microscopy techniques, we show that the termination that coexists with the Fe\(_{\rm tet1}\) termination consists of tetrahedral iron capped by three-fold coordinated oxygen atoms. This structure explains the inert nature of the reduced patches.