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)

Veröffentlichungen: Beitrag in FachzeitschriftArtikelPeer Reviewed


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.

Seiten (von - bis)3258-3265
FachzeitschriftJournal of Physical Chemistry Letters
PublikationsstatusVeröffentlicht - 6 Apr. 2023

ÖFOS 2012

  • 103043 Computational Physics
  • 103018 Materialphysik