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Conformation dependence of electronic structures of poly(ethylene oxide)

Publication Type

Journal Article

Date Published

04/2005

Authors

Brena, B, Guorong V Zhuang, A Augustsson, Gao Liu, J Nordgren, Jinghua Guo, Philip N Ross, Y Luo

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

Organization

Energy Storage and Distributed Resources Division, Energy Storage Group, Battery Group

Research Areas

Liu Lab