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Structure of two-dimensional Fe3O4

DOI: 10.1063/1.5142558 DOI Help

Authors: Lindsay R. Merte (Malmö University) , Pär A. T. Olsson (AlbaNova University Center) , Mikhail Shipilin (AlbaNova University Center) , Johan Gustafson (Lund University) , Florian Bertram (DESY Photon Science) , Chu Zhang (Lund University) , Henrik Grönbeck (Chalmers University of Technology) , Edvin Lundgren (Lund University)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: The Journal Of Chemical Physics , VOL 152

State: Published (Approved)
Published: March 2020
Diamond Proposal Number(s): 10342

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 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.

Journal Keywords: 2D materials; Nanomaterials; Transition metal oxides; Surface X-ray diffraction; Hubbard U corrected density functional theory; Thin films

Subject Areas: Chemistry, Physics

Instruments: I07-Surface & interface diffraction