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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/44012
Record Status
Checked
Record Id
44012
Title
The local adsorption geometry and electronic structure of alanine on Cu{110}
Contributors
G Jones (Cambridge U.)
,
LB Jones (CCLRC Daresbury Lab. and Liverpool U.)
,
F Thibault-Starzyk (Cambridge U. and Université de Caen)
,
EA Seddon (CCLRC Daresbury Lab.)
,
R Raval (Liverpool U.)
,
SJ Jenkins (Cambridge U.)
,
G Held (Cambridge U.)
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
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
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
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