Oxygen-Terminated (1x1) Reconstruction of Reduced Magnetite Fe3O4(111)
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Date
2023-04-06
Authors
Kraushofer, Florian
Meier, Matthias
Jakub, Zdeněk
Hutner, Johanna
Balajka, Jan
Hulva, Jan
Schmid, Michael
Franchini, Cesare
Diebold, Ulrike
Parkinson, Gareth S.
ORCID
0000-0001-9538-9087Advisor
Referee
Mark
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Volume Title
Publisher
American Chemical Society
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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.
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Citation
J PHYS CHEM LETT. 2023, vol. 14, issue 13, p. 3258-3265.
https://pubs.acs.org/doi/10.1021/acs.jpclett.3c00281
https://pubs.acs.org/doi/10.1021/acs.jpclett.3c00281
Document type
Peer-reviewed
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Published version
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en