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Persistent URL http://purl.org/net/epubs/work/44012
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Record Id 44012
Title The local adsorption geometry and electronic structure of alanine on Cu{110}
Abstract 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 [2, -2, 5, 3] and pseudo-(3 × 2) alaninate layers. From C, N, and O K-shell NEXAFS spectra the tilt angles of the carboxylate group (~26° in plane with respect to [1, -1, 0] and ~45° out of plane) and the C-N bond angle with respect to [1, -1, 0] could be determined for the pseudo-(3 × 2) overlayer. Using this information three adsorption geometries could be eliminated from five p(3 × 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.
Organisation CCLRC , SRS
Keywords nexafs , dft , copper , Chemistry , alanine , amino acids , chemisorbed , spectroscopy , surface structure
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Language English (EN)
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Journal Article Surf Sci, no. 600 (2006): 1924-1935. doi:10.1016/j.susc.2006.02.033 2006 Local adsorp…anine on Cu{110}.pdf 2006