White, T. W. (Thomas W.), Duncan, David A., Fortuna, S. (Sara), Wang, Yong-Lei, Moreton, Ben, Lee, Tien-Lin, Blowey, Phil J., Costantini, Giovanni and Woodruff, D. P. (2017) Data for A structural investigation of the interaction of oxalic acid with Cu(110). [Dataset]

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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:	Dataset
Subjects:	Q Science > QD Chemistry
Divisions:	Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics
Type of Data:	STM images and nexus data files
Library of Congress Subject Headings (LCSH):	Oxalic acid, Carboxylic acids
Publisher:	University of Warwick, Department of Physics
Official Date:	20 November 2017
Dates:	Date Event 20 November 2017 Published 3 November 2017 Created
Collection date:	Date from Date to December 2010 August 2013
Status:	Not Peer Reviewed
Publication Status:	Published
Media of Output (format):	.nxs, .DAT,
Access rights to Published version:	Open Access (Creative Commons)
Copyright Holders:	University of Warwick
Description:	STM images (files Fig 3 and Fig 4) contain a header and the numeric value of the matrix representing the image and are produced by the Createc software of the STM. All spectra files are the original nexus data files from the electron energy analyser.
Date of first compliant deposit:	20 November 2017
Date of first compliant Open Access:	20 November 2017
RIOXX Funder/Project Grant:	Project/Grant ID RIOXX Funder Name Funder ID UNSPECIFIED Alexander von Humboldt-Stiftung http://dx.doi.org/10.13039/100005156 UNSPECIFIED CINECA http://viaf.org/viaf/143321534 VISUAL-MS H2020 European Research Council http://dx.doi.org/10.13039/100010663 EP/G043647/1 [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266
Related URLs:	Related item in WRAP
Contributors:	Contribution Name Contributor ID Depositor Woodruff, D. P. 34579

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