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A structural investigation of the interaction of oxalic acid with Cu(110)

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White, T. W., Duncan, David A., Fortuna, S., Wang, Y.-L., Moreton, Ben, Lee, T.-L., Blowey, Phil J., Costantini, Giovanni and Woodruff, D. P. (2018) A structural investigation of the interaction of oxalic acid with Cu(110). Surface Science, 668 . pp. 134-143. doi:10.1016/j.susc.2017.10.025

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Official URL: http://dx.doi.org/10.1016/j.susc.2017.10.025

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Abstract

The interaction of oxalic acid with the Cu(110) surface has been investigated by a combination of scanning tunnelling microscopy (STM), low energy electron diffraction (LEED), soft X-ray photoelectron spectroscopy (SXPS), near-edge X-ray absorption fine structure (NEXAFS) and scanned-energy mode photoelectron diffraction (PhD), and density functional theory (DFT). O 1s SXPS and O K-edge NEXAFS show that at high coverages a singly deprotonated monooxalate is formed with its molecular plane perpendicular to the surface and lying in the [11¯0] azimuth, while at low coverage a doubly-deprotonated dioxalate is formed with its molecular plane parallel to the surface. STM, LEED and SXPS show the dioxalate to form a (3 × 2) ordered phase with a coverage of 1/6 ML. O 1s PhD modulation spectra for the monooxalate phase are found to be simulated by a geometry in which the carboxylate O atoms occupy near-atop sites on nearest-neighbour surface Cu atoms in [11¯0] rows, with a Cu-O bondlength of 2.00±0.04 Å. STM images of the (3 × 2) phase show some centred molecules attributed to adsorption on second-layer Cu atoms below missing [001] rows of surface Cu atoms, while DFT calculations show adsorption on a (3 × 2) missing row surface (with every third [001] Cu surface row removed) is favoured over adsorption on the unreconstructed surface. O 1s PhD data from dioxalate is best fitted by a structure similar to that found by DFT to have the lowest energy, although there are some significant differences in intramolecular bondlengths.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
Divisions: Faculty of Science > Chemistry
Faculty of Science > Physics
Library of Congress Subject Headings (LCSH): Oxalic acid, Carboxylic acids
Journal or Publication Title: Surface Science
Publisher: Elsevier BV
ISSN: 0039-6028
Official Date: February 2018
Dates:
DateEvent
February 2018Published
28 October 2017Available
16 October 2017Accepted
Volume: 668
Page Range: pp. 134-143
DOI: 10.1016/j.susc.2017.10.025
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Open Access
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
UNSPECIFIEDAlexander von Humboldt-Stiftunghttp://dx.doi.org/10.13039/100005156
UNSPECIFIEDCINECAhttp://viaf.org/viaf/143321534
VISUAL-MSH2020 European Research Councilhttp://dx.doi.org/10.13039/100010663
EP/G043647/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
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