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Structure of two-dimensional Fe3O4

Merte, Lindsay R. LU ; Olsson, Pär A.T. LU ; Shipilin, Mikhail LU ; Gustafson, Johan LU ; Bertram, Florian LU ; Zhang, Chu LU ; Grönbeck, Henrik and Lundgren, Edvin LU (2020) In Journal of Chemical Physics 152(11).
Abstract

We have investigated the structure of an ultrathin iron oxide phase grown on Ag(100) using surface X-ray diffraction in combination with Hubbard-corrected density functional theory (DFT+U) calculations. The film exhibits a novel structure composed of one close-packed layer of octahedrally coordinated Fe2+ sandwiched between two close-packed layers of tetrahedrally coordinated Fe3+ and an overall stoichiometry of Fe3O4. As the structure is distinct from bulk iron oxide phases and the coupling with the silver substrate is weak, we propose that the phase should be classified as a metastable two-dimensional oxide. The chemical and physical properties are potentially interesting, thanks to the... (More)

We have investigated the structure of an ultrathin iron oxide phase grown on Ag(100) using surface X-ray diffraction in combination with Hubbard-corrected density functional theory (DFT+U) calculations. The film exhibits a novel structure composed of one close-packed layer of octahedrally coordinated Fe2+ sandwiched between two close-packed layers of tetrahedrally coordinated Fe3+ and an overall stoichiometry of Fe3O4. As the structure is distinct from bulk iron oxide phases and the coupling with the silver substrate is weak, we propose that the phase should be classified as a metastable two-dimensional oxide. The chemical and physical properties are potentially interesting, thanks to the predicted charge ordering between atomic layers, and analogy with bulk ferrite spinels suggests the possibility of synthesis of a whole class of two-dimensional ternary oxides with varying electronic, optical, and chemical properties.

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author
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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
152
issue
11
article number
114705
publisher
American Institute of Physics (AIP)
external identifiers
  • pmid:32199440
  • scopus:85082092395
ISSN
0021-9606
DOI
10.1063/1.5142558
language
English
LU publication?
yes
id
1f8e06b0-917e-4b24-b33a-245a0aaaac69
date added to LUP
2020-04-02 08:25:03
date last changed
2021-01-12 03:01:14
@article{1f8e06b0-917e-4b24-b33a-245a0aaaac69,
  abstract     = {<p>We have investigated the structure of an ultrathin iron oxide phase grown on Ag(100) using surface X-ray diffraction in combination with Hubbard-corrected density functional theory (DFT+U) calculations. The film exhibits a novel structure composed of one close-packed layer of octahedrally coordinated Fe<sup>2+</sup> sandwiched between two close-packed layers of tetrahedrally coordinated Fe<sup>3+</sup> and an overall stoichiometry of Fe<sub>3</sub>O<sub>4</sub>. As the structure is distinct from bulk iron oxide phases and the coupling with the silver substrate is weak, we propose that the phase should be classified as a metastable two-dimensional oxide. The chemical and physical properties are potentially interesting, thanks to the predicted charge ordering between atomic layers, and analogy with bulk ferrite spinels suggests the possibility of synthesis of a whole class of two-dimensional ternary oxides with varying electronic, optical, and chemical properties.</p>},
  author       = {Merte, Lindsay R. and Olsson, Pär A.T. and Shipilin, Mikhail and Gustafson, Johan and Bertram, Florian and Zhang, Chu and Grönbeck, Henrik and Lundgren, Edvin},
  issn         = {0021-9606},
  language     = {eng},
  month        = {03},
  number       = {11},
  publisher    = {American Institute of Physics (AIP)},
  series       = {Journal of Chemical Physics},
  title        = {Structure of two-dimensional Fe<sub>3</sub>O<sub>4</sub>},
  url          = {http://dx.doi.org/10.1063/1.5142558},
  doi          = {10.1063/1.5142558},
  volume       = {152},
  year         = {2020},
}