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The structure and bonding of furan on Pd(111)
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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. ISSN 0039-6028
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Official URL: http://dx.doi.org/10.1016/j.susc.2010.02.021
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 |
| Date: | 15 June 2010 |
| Volume: | Vol.604 |
| Number: | No.11-12 |
| Number of Pages: | 6 |
| Page Range: | pp. 920-925 |
| Identification Number: | 10.1016/j.susc.2010.02.021 |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Access rights to Published version: | Restricted or Subscription Access |
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| URI: | http://wrap.warwick.ac.uk/id/eprint/5700 |
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