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Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization
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Diller, Katharina, Maurer, Reinhard J., Müller, Moritz and Reuter, Karsten (2017) Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization. Journal of Chemical Physics, 146 . 214701. doi:10.1063/1.4984072 ISSN 0021-9606.
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Official URL: https://doi.org/10.1063/1.4984072
Abstract
X-ray absorption spectroscopy (XAS) yields direct access to the electronic and geometric structure of hybrid inorganic-organic interfaces formed upon adsorption of complex molecules at metal surfaces. The unambiguous interpretation of corresponding spectra is challenged by the intrinsic geometric flexibility of the adsorbates and the chemical interactions with the interface. Density-functional theory (DFT) calculations of the extended adsorbate-substrate system are an established tool to guide peak assignment in X-ray photoelectron spectroscopy of complex interfaces. We extend this to the simulation and interpretation of XAS data in the context of functional organic molecules on metal surfaces using dispersion-corrected DFT calculations within the transition potential approach. For the prototypical case of 2H-porphine adsorbed on Ag(111) and Cu(111) substrates, we follow the two main effects of the molecule/surface interaction onto the X-ray absorption signatures: (1) the substrate-induced chemical shift of the 1s core levels that dominates in physisorbed systems and (2) the hybridization-induced broadening and loss of distinct resonances that dominate in more chemisorbed systems.
Item Type: | Journal Article | ||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||
Library of Congress Subject Headings (LCSH): | Surface chemistry, X-ray spectroscopy, Absorption spectra | ||||||
Journal or Publication Title: | Journal of Chemical Physics | ||||||
Publisher: | American Institute of Physics | ||||||
ISSN: | 0021-9606 | ||||||
Official Date: | 1 June 2017 | ||||||
Dates: |
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Volume: | 146 | ||||||
Article Number: | 214701 | ||||||
DOI: | 10.1063/1.4984072 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||
Date of first compliant deposit: | 7 December 2017 | ||||||
Date of first compliant Open Access: | 7 December 2017 | ||||||
RIOXX Funder/Project Grant: |
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Open Access Version: |
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