Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe<sub>3</sub>O<sub>4</sub>(111)

Author(s): Florian Kraushofer, Matthias Meier, Zdeněk Jakub, Johanna Hütner, Jan Balajka, Jan Hulva, Michael Schmid, Cesare Franchini, Ulrike Diebold, Gareth S. Parkinson
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 Fe_oct2 termination under reducing conditions. All three structures change the coordination of iron in the kagome Fe_oct1 layer to be tetrahedral. With atomically resolved microscopy techniques, we show that the termination that coexists with the Fe_tet1 termination consists of tetrahedral iron capped by 3-fold coordinated oxygen atoms. This structure explains the inert nature of the reduced patches.
Organisation(s): Computational Materials Physics
External organisation(s): Technische Universität Wien, University of Bologna
Journal: Journal of Physical Chemistry Letters
Volume: 14
Pages: 3258-3265
No. of pages: 8
ISSN: 1948-7185
DOI: https://doi.org/10.1021/acs.jpclett.3c00281
Publication date: 04-2023
Peer reviewed: Yes
Austrian Fields of Science 2012: 103043 Computational physics, 103018 Materials physics
ASJC Scopus subject areas: General Materials Science, Physical and Theoretical Chemistry
Portal url: https://ucrisportal.univie.ac.at/en/publications/0da89ad8-8fcf-4f6a-b119-55c29aeb742c