Conformation dependence of electronic structures of poly(ethylene oxide)

Date Published
04/2005
Publication Type
Journal Article
Authors
DOI
10.1021/jp045685u
Abstract

The electronic structure of pure poly(ethylene oxide) (PEO) for four different polymeric chain conformations has been studied by Hartree-Fock (HF) and density functional theory (DFT) through the analysis of their valence band photoelectron spectroscopy (VB-PES), X-ray emission spectroscopy (XES), and resonant inelastic X-ray scattering (RIXS). It is shown that the valence band of PEO presents specific conformation dependence, which can be used as a fingerprint of the polymeric structures. The calculated spectra have been compared with experimental results for PEO powder.

Journal
Journal of Physical Chemistry B
Volume
109
Year of Publication
2005
Number
16
Pagination
7907-7914
Keywords
Organizations
Research Areas
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