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

Simple item page
dc.contributor.authorKraushofer, Floriancs
dc.contributor.authorMeier, Matthiascs
dc.contributor.authorJakub, Zdeněkcs
dc.contributor.authorHutner, Johannacs
dc.contributor.authorBalajka, Jancs
dc.contributor.authorHulva, Jancs
dc.contributor.authorSchmid, Michaelcs
dc.contributor.authorFranchini, Cesarecs
dc.contributor.authorDiebold, Ulrikecs
dc.contributor.authorParkinson, Gareth S.cs
dc.coverage.issue13cs
dc.coverage.volume14cs
dc.date.issued2023-04-06cs
dc.description.abstractThe (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.formattextcs
dc.format.extent3258-3265cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationJ PHYS CHEM LETT. 2023, vol. 14, issue 13, p. 3258-3265.en
dc.identifier.doi10.1021/acs.jpclett.3c00281cs
dc.identifier.issn1948-7185cs
dc.identifier.orcid0000-0001-9538-9087cs
dc.identifier.other184009cs
dc.identifier.researcheridAAW-8780-2020cs
dc.identifier.urihttp://hdl.handle.net/11012/213681
dc.language.isoencs
dc.publisherAmerican Chemical Societycs
dc.relation.ispartofJ PHYS CHEM LETTcs
dc.relation.urihttps://pubs.acs.org/doi/10.1021/acs.jpclett.3c00281cs
dc.rightsCreative Commons Attribution 4.0 Internationalcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/1948-7185/cs
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/cs
dc.subjectSURFACE-STRUCTUREen
dc.subjectFILMSen
dc.subjectOXIDEen
dc.subjectADSORPTIONen
dc.subjectSTABILITYen
dc.titleOxygen-Terminated (1x1) Reconstruction of Reduced Magnetite Fe3O4(111)en
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-184009en
sync.item.dbtypeVAVen
sync.item.insts2025.02.03 15:50:55en
sync.item.modts2025.01.17 15:28:33en
thesis.grantorVysoké učení technické v Brně. Středoevropský technologický institut VUT. Molekulární nanostruktury na površíchcs
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
acs.jpclett.3c00281.pdf
Size:
7.86 MB
Format:
Adobe Portable Document Format
Description:
acs.jpclett.3c00281.pdf
Download
Collections
Molekulární nanostruktury na površích