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Uracil on Cu(110) : a quantitative structure determination by energy-scanned photoelectron diffraction

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Duncan, David A., Unterberger, W., Kreikemeyer-Lorenzo, D. and Woodruff, D. P.. (2011) Uracil on Cu(110) : a quantitative structure determination by energy-scanned photoelectron diffraction. The Journal of Chemical Physics, Vol.135 (No.1). 014704. ISSN 0021-9606

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Official URL: http://dx.doi.org/10.1063/1.3607246

Abstract

The local adsorption site of the nucleobase uracil on Cu(110) has been determined quantitatively by energy-scanned photoelectron diffraction (PhD). Qualitative inspection of the O 1s and N 1s soft x-ray photoelectron spectra, PhD modulation spectra, and O K-edge near-edge x-ray adsorption fine structure indicate that uracil bonds to the surface through its nitrogen and oxygen constituent atoms, each in near atop sites, with the molecular plane essentially perpendicular to surface and aligned along the close packed [1 (1) over bar0] azimuth. Multiple scattering simulations of the PhD spectra confirm and refine this geometry. The Cu-N bondlength is 1.96 +/- 0.04 angstrom, while the Cu-O bondlengths of the two inequivalent O atoms are 1.93 +/- 0.04 angstrom and 1.96 +/- 0.04 angstrom, respectively. The molecule is twisted out of the [1 (1) over bar0] direction by 11 +/- 5 degrees.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics Q Science > QD Chemistry
Divisions:	Faculty of Science > Physics
Library of Congress Subject Headings (LCSH):	Uracil -- Absorption and adsorption, Copper -- Absorption and adsorption, Copper -- Surfaces
Journal or Publication Title:	The Journal of Chemical Physics
Publisher:	American Institute of Physics
ISSN:	0021-9606
Date:	7 July 2011
Volume:	Vol.135
Number:	No.1
Page Range:	014704
Identification Number:	10.1063/1.3607246
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Funder:	Engineering and Physical Sciences Research Council (EPSRC), Science Research Investment Fund (SRIF)
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URI:	http://wrap.warwick.ac.uk/id/eprint/38782