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          Institute: Fritz-Haber-Institut     Collection: Theory     Display Documents



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ID: 281806.0, Fritz-Haber-Institut / Theory
Adsorption geometry and core excitation spectra of three phenylpropene isomers on Cu(111)
Authors:Kolczewski, Christine; Williams, F. J.; Cropley, R. L.; Vaughan, O. P. H.; Urquhart, A. J.; Tikhov, M. S.; Lambert, R. M.; Hermann, Klaus
Language:English
Date of Publication (YYYY-MM-DD):2006-07-17
Title of Journal:The Journal of Chemical Physics
Volume:125
Issue / Number:3
Start Page:034701-1
End Page:034701-9
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:Theoretical C 1s near edge x-ray absorption fine structure (NEXAFS) spectra for the C9H10 isomers trans-methylstyrene, α-methylstyrene, and allylbenzene in gas phase and adsorbed at Cu(111) surfaces have been obtained from density functional theory calculations where adsorbate geometries were determined by corresponding total energy optimizations. The three species show characteristic differences in widths and peak shapes of the lowest C 1s→ π* transitions which are explained by different coupling of the π-electron system of the C6 ring with that of the side chain in the molecules as well as by the existence of nonequivalent carbon centers. The adsorbed molecules bind only weakly with the substrate which makes the use of theoretical NEXAFS spectra of the oriented free molecules meaningful for an interpretation of experimental angle-resolved NEXAFS spectra of the adsorbate systems obtained in this work. However, a detailed quantitative account of relative peak intensities requires theoretical angle-resolved NEXAFS spectra of the complete adsorbate systems which have been evaluated within the surface cluster approach. The comparison with experiment yields almost perfect agreement and confirms the reliability of the calculated equilibrium geometries of the adsorbates. This can help to explain observed differences in the catalytic epoxidation of the three molecules on Cu(111) based on purely geometric considerations.
External Publication Status:published
Document Type:Article
Communicated by:Matthias Scheffler
Affiliations:Fritz-Haber-Institut/Theory
External Affiliations:Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, United Kingdom
Identifiers:URL:http://www.fhi-berlin.mpg.de/th/th.html [For a reprint, please contact THsecretary@fhi-berlin.mpg.de]
URL:http://scitation.aip.org/getpdf/servlet/GetPDFServ... [only for subscriber]
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