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The Surface Structure of Cu2O(100)
KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.ORCID iD: 0000-0003-0483-0602
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.ORCID iD: 0000-0003-3832-2331
KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.ORCID iD: 0000-0002-9828-7753
KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
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2016 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 8, 4373-4381 p.Article in journal (Refereed) PublishedText
Abstract [en]

Despite the industrial importance of copper oxides, the nature of the (100) surface of Cu2O has remained poorly understood. The surface has previously been subject to several theoretical and experimental studies, but has until now not been investigated by atomically resolved microscopy or high-resolution photoelectron spectroscopy. Here we determine the atomic structure and electronic properties of Cu2O(100) by a combination of multiple experimental techniques and simulations within the framework of density functional theory (DFT). Low-energy electron diffraction (LEED) and scanning tunneling microscopy (STM) characterized the three ordered surface structures found. From DFT calculations, the structures are found to be energetically ordered as (3,0;1,1), c(2 x 2), and (1 x 1) under ultrahigh vacuum conditions. Increased oxygen pressures induce the formation of an oxygen terminated (1 x 1) surface structure. The most common termination of Cu2O(100) has previously been described by a (3 root 2 x root 2)R45 degrees unit cell exhibiting a LEED pattern with several missing spots. Through atomically resolved STM, we show that this structure instead is described by the matrix (3,0;1,1). Both simulated STM images and calculated photoemission core level shifts compare favorably with the experimental results.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2016. Vol. 120, no 8, 4373-4381 p.
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-184532DOI: 10.1021/acs.jpcc.5b11350ISI: 000371562000024ScopusID: 2-s2.0-84960171601OAI: oai:DiVA.org:kth-184532DiVA: diva2:917420
Funder
Swedish Research CouncilKnut and Alice Wallenberg Foundation
Note

QC 20160406

Available from: 2016-04-06 Created: 2016-04-01 Last updated: 2016-04-06Bibliographically approved

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Soldemo, MarkusHalldin Stenlid, JoakimBesharat, ZahraGhadami Yazdi, MiladÖnsten, AnneliLeygraf, ChristoferGöthelid, MatsBrinck, ToreWeissenrieder, Jonas
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Material Physics, MFApplied Physical ChemistrySurface and Corrosion Science
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Inorganic Chemistry

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