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The local adsorption geometry and electronic structure of alanine on Cu{110}

Jones, G., Jones, L.B., Thibault-Starzyk, F., Seddon, E.A., Raval, R., Jenkins, S.J. and Held, G. (2006) The local adsorption geometry and electronic structure of alanine on Cu{110}. Surface Science, 600 (9). pp. 1924-1935. ISSN 0039-6028

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To link to this article DOI: 10.1016/j.susc.2006.02.033

Abstract/Summary

The adsorption of alanine on Cu {110} was studied by a combination of near edge X-ray absorption fine structure (NEXAFS) spectroscopy, X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT). Large chemical shifts in the C 1s, N 1s, and O 1s XP spectra were found between the alanine multilayer and the chemisorbed and pseudo-(3 x 2) alaninate layers. From C, N, and O K-shell NEXAFS spectra the tilt angles of the carboxylate group (approximate to 26 degrees in plane with respect to [1 (1) over bar0] and approximate to 45 degrees out of plane) and the C-N bond angle with respect to [1 (1) over bar0] could be determined for the pseudo-(3 x 2) overlayer. Using this information three adsorption geometries could be eliminated from five p(3 x 2) structures which lead to almost identical heats of adsorption in the DFT calculations between 1.40 and 1.47 eV/molecule. Due to the small energy difference between the remaining two structures it is not unlikely that these coexist on the surface at room temperature. (c) 2006 Elsevier B.V. All rights reserved.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:11375
Uncontrolled Keywords:alanine, biological molecules (amino acids), copper, near edge X-ray adsorption fine structure (NEXAFS), X-ray photoelectron spectroscopy (XPS), density functional calculations (DFT), chemisorption, surface structure , X-RAY-ABSORPTION, ORGANIC-MOLECULES, METAL-SURFACES, AMINO-ACIDS, R-ALANINE, S-ALANINE, GLYCINE, SPECTROSCOPY, ADLAYERS, ENANTIOPURE

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