Bradley, M. K. (Matthew K.), Robinson, Jim, Dr. and Woodruff, D. P. (2010) The structure and bonding of furan on Pd(111). Surface Science, Vol.604 (No.11-12). pp. 920-925. doi:10.1016/j.susc.2010.02.021

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Abstract

The structure and bonding of molecular furan, C4H4O, on Pd(111) has been investigated using density functional theory (DFT) calculations and the results compared with those of a recent experimental investigation using scanned-energy mode photoelectron diffraction (PhD). The DFT results confirm the orientation of the molecular plane to be essentially parallel to the surface and show a clear energetic preference for one of the two possible structures identified in the PhD study, namely that with the molecule centred over the hollow sites of the surface. Two slightly different geometries at the hollow sites are found to be essentially energetically equivalent; in both cases, one Pd surface atom bonds to two C atoms, while two other Pd atoms each bond to one C atom. These structures differ in that in one case the pair of C atoms bonding to a single Pd atom are both beta-C (C atoms not bonded to O in the furan molecule), whereas in the second case this pair of C atoms comprises one beta-C and one alpha-C (adjacent to the O atom in furan). In both structures the C-Pd bonding is accompanied by displacements of the H and O atoms away from the surface and out of the molecular plane and local C-Pd coordination consistent with a rehybridisation of the C bonding to sp(3) character.

Item Type:	Journal Article
Subjects:	Q Science > QD Chemistry Q Science > QC Physics
Divisions:	Faculty of Science > Physics
Library of Congress Subject Headings (LCSH):	Furans -- Analysis, Furans -- Surfaces, Palladium -- Surfaces, Density functionals
Journal or Publication Title:	Surface Science
Publisher:	Elsevier Science BV
ISSN:	0039-6028
Official Date:	15 June 2010
Dates:	Date Event 15 June 2010 Published
Date of first compliant deposit:	3 December 2015
Volume:	Vol.604
Number:	No.11-12
Number of Pages:	6
Page Range:	pp. 920-925
DOI:	10.1016/j.susc.2010.02.021
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access

Data sourced from Thomson Reuters' Web of Knowledge

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