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 (Korresp. Autor*in)

Computergestützte Materialphysik

Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › 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.

Originalsprache	Englisch
Seiten (von - bis)	3258-3265
Seitenumfang	8
Fachzeitschrift	Journal of Physical Chemistry Letters
Jahrgang	14
Ausgabenummer	13
DOIs	https://doi.org/10.1021/acs.jpclett.3c00281
Publikationsstatus	Veröffentlicht - 6 Apr. 2023

ÖFOS 2012

103043 Computational Physics
103018 Materialphysik

Zugriff auf Dokument

10.1021/acs.jpclett.3c00281Lizenz: CC BY 4.0

Andere Dateien und Links

Verknüpfung zur Publikation in Scopus

TACO: Taming Complexity in Materials Modeling
Diebold, U., Kresse, G., Mezger-Backus, E. H. G., Dellago, C. & Franchini, C.
1/03/21 → 28/02/25
Projekt: Forschungsförderung

Zitationsweisen

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AU - Kraushofer, Florian

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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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