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Sökning: WFRF:(Garnier M. G.) > (2000-2004)

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  • Öström, H., et al. (författare)
  • Orbital rehybridization in n-octane adsorbed on Cu(110)
  • 2003
  • Ingår i: Journal of Chemical Physics. - : American Institute of Physics. - 0021-9606. ; 118:8, s. 3782-3789
  • Tidskriftsartikel (refereegranskat)abstract
    • We have investigated the local electronic structure of n-octane adsorbed on the Cu(110) surface using symmetry-resolved x-ray absorption spectroscopy (XAS) and x-ray emission spectroscopy (XES) in combination with density functional theory (DFT) spectrum calculations. We found new adsorption-induced states in the XE spectra, which we assign to interaction between the bonding CH orbitals and the metal surface. By performing a systematic investigation of the influence of different structural parameters on the XA and XE spectra, we conclude that the molecular geometry is significantly distorted relative to the gas-phase structure. The bonding to the surface leads to a strengthening of the carbon–carbon bonds and a weakening of the carbon–hydrogen bonds, consistent with a rehybridization of the carbons from sp3 to sp2.8. ©2003 American Institute of Physics.
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3.
  • Weiss, K., et al. (författare)
  • XPS and XAS investigation of condensed and adsorbed n-octane on a Cu(110) surface
  • 2003
  • Ingår i: Journal of electron spectroscopy and related phenomena. - : Elsevier. - 0368-2048. ; 128:2-3, s. 179-191
  • Tidskriftsartikel (refereegranskat)abstract
    • The electronic structure of n-octane adsorbed on Cu(110) is studied by using X-ray absorption spectroscopy (XAS) and X-ray photoelectron spectroscopy (XPS) in combination with cluster model calculations in the framework of density functional theory (DFT). The molecule is found to be well oriented on the surface, which is seen from the high degree of XAS dichroism. Saturated hydrocarbons are commonly considered to physisorb on metals such as Cu(110), but still the C 1s XAS spectra reveal large changes in the electronic structure of the adsorbed octane relative to the free molecule. We find that the XAS resonances corresponding to the molecular Rydberg-valence states are strongly quenched upon adsorption and that there is a significant hybridization of the molecular valence orbitals with the metal bands. In addition to a precise interpretation of the XAS spectra, we present details on the molecular orbital structure of the adsorbed octane molecule. We also discuss shifts in the relative binding energies of the chemically inequivalent carbon atoms in octane upon adsorption, which lead to a narrower XPS spectrum for the adsorbate than the condensed phase spectrum due to the existence of a new relaxation channel.
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  • Resultat 1-4 av 4

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