Conformation dependence of electronic structures of poly(ethylene oxide)

Conformation dependence of electronic structures of poly(ethylene oxide)

TitleConformation dependence of electronic structures of poly(ethylene oxide)
Publication TypeJournal Article
Year of Publication2005
AuthorsB. Brena, Guorong V Zhuang, A. Augustsson, Gao Liu, J. Nordgren, Jinghua Guo, Philip N Ross, Y. Luo
JournalJournal of Physical Chemistry B
Volume109
Pagination7907-7914
Date Published04/2005
Keywordsemission-spectroscopy, molecular-dynamics, nanocomposites, polyethers, polyethylene oxide, polymer electrolytes, ray photoelectron-spectroscopy, scattering, transformation, vibrational spectroscopy
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.

DOI10.1021/jp045685u