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Ab initio calculations for XPS chemical shifts of poly(vinyl-trifluoroacetate) using trimer models

  • X-ray photoelectron spectra (XPS) of the polymer poly(vinyl-trifluoroacetate) show C(1s) binding energy shifts which are unusual because they are influenced by atoms which are several bonds away from the probed atom. In this work, the influence of the trifluoroacetate substituent on the 1s ionization potential of the carbon atoms of the polyethylene chain is investigated theoretically using mono-substituted, diad and triad models of trimers representing the polymer. Carbon 1s ionization energies are calculated by the Hartree-Fock theory employing Koopmans' theorem. The influence of the configuration and conformation of the functional groups as well as the degree of substitution are found to be important determinants of XPS spectra. It is further found that the 1s binding energy correlates in a linear fashion, with the total electrostatic potential at the position of the probe atom, and depends not only on nearest neighbor effects. This may have implications for the interpretation of high-resolution XP spectra.

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Author:Dominik Kröner, Christopher EhlertORCiDGND, Peter SaalfrankORCiDGND, Andreas Holländer
ISSN:0039-6028 (print)
Parent Title (English):Surface science
Place of publication:Amsterdam
Document Type:Article
Year of first Publication:2011
Year of Completion:2011
Release Date:2017/03/26
Tag:Ab initio quantum chemical methods and calculations; Insulating films; X-ray photoelectron spectroscopy
First Page:1516
Last Page:1524
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert