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

Autor(en)

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

Abstrakt

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(en)

Computergestützte Materialphysik

Externe Organisation(en)

Technische Universität Wien, Università di Bologna

Journal

Journal of Physical Chemistry Letters

Band

14

Seiten

3258-3265

Anzahl der Seiten

8

ISSN

1948-7185

DOI

https://doi.org/10.1021/acs.jpclett.3c00281

Publikationsdatum

04-2023

Peer-reviewed

Ja

ÖFOS 2012

103043 Computational Physics, 103018 Materialphysik

ASJC Scopus Sachgebiete

Allgemeine Materialwissenschaften, Physical and Theoretical Chemistry

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/0da89ad8-8fcf-4f6a-b119-55c29aeb742c