Detail publikace

Oxygen-Terminated (1x1) Reconstruction of Reduced Magnetite Fe3O4(111)

KRAUSHOFER, F. MEIER, M. JAKUB, Z. HUTNER, J. BALAJKA, J. HULVA, J. SCHMID, M. FRANCHINI, C. DIEBOLD, U. PARKINSON, G.

Originální název

Oxygen-Terminated (1x1) Reconstruction of Reduced Magnetite Fe3O4(111)

Typ

článek v časopise ve Web of Science, Jimp

Jazyk

angličtina

Originální 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 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.

Klíčová slova

SURFACE-STRUCTURE; FILMS; OXIDE; ADSORPTION; STABILITY

Autoři

KRAUSHOFER, F.; MEIER, M.; JAKUB, Z.; HUTNER, J.; BALAJKA, J.; HULVA, J.; SCHMID, M.; FRANCHINI, C.; DIEBOLD, U.; PARKINSON, G.

Vydáno

6. 4. 2023

Nakladatel

American Chemical Society

Místo

WASHINGTON

ISSN

1948-7185

Periodikum

J PHYS CHEM LETT

Ročník

14

Číslo

13

Stát

Spojené státy americké

Strany od

3258

Strany do

3265

Strany počet

8

URL

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

Plný text v Digitální knihovně

http://hdl.handle.net/11012/213681

BibTex

@article{BUT184009,
  author="Florian {Kraushofer} and Matthias {Meier} and Zdeněk {Jakub} and Johanna {Hutner} and Jan {Balajka} and Jan {Hulva} and Michael {Schmid} and Cesare {Franchini} and Ulrike {Diebold} and Gareth S. {Parkinson}",
  title="Oxygen-Terminated (1x1) Reconstruction of Reduced Magnetite Fe3O4(111)",
  journal="J PHYS CHEM LETT",
  year="2023",
  volume="14",
  number="13",
  pages="3258--3265",
  doi="10.1021/acs.jpclett.3c00281",
  issn="1948-7185",
  url="https://pubs.acs.org/doi/10.1021/acs.jpclett.3c00281"
}