Preliminary theoretical search for possible conformational signatures in the valence X-ray photoelectron spectra of ordered polyethylene surfaces

Abstract

With the aim of searching for conformational signatures in polymer valence XPS spectra, exploratory ab initio STO-3G calculations have been performed on three conformations of n-C₁₃H₂₈. These structures are intended to model ideal polymer surfaces rich either in folds emerging perpendicularly to the basal plane or in zig-zag planar chains oriented parallel to the surface. The simulated spectra based on these calculations indicate that there is limited hope of relating valence XPS spectral features to conformational changes in saturated hydrocarbons.