Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe3O4(111)

Florian Kraushofer; Matthias Meier; Zdeněk Jakub; Johanna Hütner; Jan Balajka; Jan Hulva; Michael Schmid; Cesare Franchini; Ulrike Diebold; Gareth S. Parkinson

doi:10.1021/acs.jpclett.3c00281

Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe₃O₄(111)

Florian Kraushofer, Matthias Meier, Zdeněk Jakub, Johanna Hütner, Jan Balajka, Jan Hulva, Michael Schmid, Cesare Franchini, Ulrike Diebold, Gareth S. Parkinson (Corresponding author)

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

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.

Original language	English
Pages (from-to)	3258-3265
Number of pages	8
Journal	Journal of Physical Chemistry Letters
Volume	14
Issue number	13
DOIs	https://doi.org/10.1021/acs.jpclett.3c00281
Publication status	Published - 6 Apr 2023

Austrian Fields of Science 2012

103043 Computational physics
103018 Materials physics

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10.1021/acs.jpclett.3c00281Licence: CC BY 4.0

Cite this

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title = "Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe3O4(111)",

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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AU - Kraushofer, Florian

AU - Meier, Matthias

AU - Jakub, Zdeněk

AU - Hütner, Johanna

AU - Balajka, Jan

AU - Hulva, Jan

AU - Schmid, Michael

AU - Franchini, Cesare

AU - Diebold, Ulrike

AU - Parkinson, Gareth S.

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N2 - 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.

AB - 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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Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe₃O₄(111)

Abstract

Austrian Fields of Science 2012

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TACO: Taming Complexity in Materials Modeling

Cite this

Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe3O4(111)

Abstract

Austrian Fields of Science 2012

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Projects

TACO: Taming Complexity in Materials Modeling

Cite this

Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe₃O₄(111)