Knight, M. J., Allegretti, F., Kröger, E. A., Polcik, M., Lamont, C. L. A. and Woodruff, D. P.. (2008) The adsorption structure of furan on Pd(1 1 1). Surface Science, Vol.602 (No.14). pp. 2524-2531. ISSN 0039-6028

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Abstract

The structure of molecular furan, C4H4O, on Pd(1 1 1) has been investigated by O K-edge near-edge X-ray absorption fine structure (NEXAFS) and C 1s scanned-energy mode photoelectron diffraction (PhD). NEXAFS shows the molecule to be adsorbed with the molecular plane close to parallel to the surface, a conclusion confirmed by the PhD analysis. Chemical-state specific C 1s PhD data were obtained for the two inequivalent C atoms in the furan, the α-C atoms adjacent to the O atom, and the β-C atoms bonded only to C atoms, but only the PhD modulations for the α-C emitters were of sufficiently large amplitude for detailed evaluation using multiple scattering calculations. This analysis shows the α-C atoms to be located approximately 0.6 Å off-atop surface Pd atoms with an associated C–Pd bondlength of 2.13 ± 0.03 Å. Two alternative local geometries consistent with the data place the O atom in off-atop or near-hollow locations, and for each of these local structures there are two equally-possible registries relative to the fcc and hcp hollow sites. The results are in good agreement with earlier density functional theory calculations which indicate that the fcc and hcp registries are equally probable, but the PhD results fail to distinguish the two distinct local bonding geometries.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Science > Physics
Library of Congress Subject Headings (LCSH):	Photoelectron spectroscopy -- Research, Furans -- Research, X-ray absorption near edge structure, Chemisorption -- Research, Surfaces (Physics) -- Analysis
Journal or Publication Title:	Surface Science
Publisher:	Elsevier BV
ISSN:	0039-6028
Date:	15 July 2008
Volume:	Vol.602
Number:	No.14
Page Range:	pp. 2524-2531
Identification Number:	10.1016/j.susc.2008.05.041
Status:	Peer Reviewed
Access rights to Published version:	Open Access
Funder:	Engineering and Physical Sciences Research Council (EPSRC)
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URI:	http://wrap.warwick.ac.uk/id/eprint/2976

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