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Duncan, D.A., Unterberger, W., Jackson, D.C., Knight, M.K., Kröger, E.A., Hogan, K.A., Lamont, C.L.A., Lerotholi, T.J. and Woodruff, D.P. (2012) Quantitative local structure determination of R,R-tartaric acid on Cu(110): Monotartrate and bitartrate phases. Surface Science, 606 (17). pp. 1435-1442. ISSN 0039-6028
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Abstract
The local adsorption site of the monotartrate and bitartrate species of R,R-tartaric acid deposited on Cu(110) have been determined by scanned-energy mode photoelectron diffraction (PhD). In the monotartrate phase the molecule is found to adsorb upright through the O atoms of the single deprotonated carboxylic acid (carboxylate) group, which are located in different off-atop sites with associated Cu―O bond lengths of 1.92 ± 0.08 Å and 1.93 ± 0.06 Å; the plane of the carboxylate group is tilted by 17 ± 6° off the surface normal. The bitartrate species adopts a ‘lying down’ orientation, bonding to the surface through all four O atoms of the two carboxylate groups, also in off-atop sites. Three slightly different models give comparably good fits to the PhD data, but only one of these is similar to that predicted by earlier density functional theory calculations. This model is found to have Cu―O bond lengths of 1.93 ± 0.08 Å and 1.95 ± 0.08 Å, while the planes of the carboxylate groups are tilted by 38 ± 6° from the surface normal.
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| Item Type: | Article |
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| Additional Information: | NOTICE: this is the author’s version of a work that was accepted for publication in Surface Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Surface Science Volume 606, Issues 17–18, September 2012, Pages 1435–1442 |
| Subjects: | Q Science > Q Science (General) Q Science > QD Chemistry |
| Schools: | School of Applied Sciences |
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| Depositing User: | Sara Taylor |
| Date Deposited: | 26 Jul 2012 09:44 |
| Last Modified: | 26 Jul 2012 10:07 |
| URI: | http://eprints.hud.ac.uk/id/eprint/14381 |
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