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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F23%3APU148509" target="_blank" >RIV/00216305:26620/23:PU148509 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jpclett.3c00281" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpclett.3c00281</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpclett.3c00281" target="_blank" >10.1021/acs.jpclett.3c00281</a>

Result language
angličtina
Original language name
Oxygen-Terminated (1x1) Reconstruction of Reduced Magnetite Fe3O4(111)
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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