<div class="csl-bib-body">
<div class="csl-entry">Kraushofer, F., Meier, M., Jakub, Z., Hütner, J., Balajka, J., Hulva, J., Schmid, M., Franchini, C., Diebold, U., & Parkinson, G. S. (2023). Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe₃O₄(111). <i>Journal of Physical Chemistry Letters</i>, <i>14</i>(13), 3258–3265. https://doi.org/10.1021/acs.jpclett.3c00281</div>
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dc.identifier.issn
1948-7185
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/176572
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dc.description.abstract
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.
en
dc.language.iso
en
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dc.publisher
AMER CHEMICAL SOC
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dc.relation.ispartof
Journal of Physical Chemistry Letters
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dc.subject
Surface Physics
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dc.title
Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe₃O₄(111)
