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Title: Structural conformation in a poly (ethylene oxide) film obta inedfrom X-ray emission spectroscopy (XES)

Abstract

The electronic structure of poly(ethylene oxide) (PEO) in a thin (< 1 {micro}) film sample was experimentally probed by X-ray emission spectroscopy. The emission spectra from this film were much sharper with more resolved fine structure than the spectra from the bulk polymer from which it was cast. Both non-resonant and resonant X-ray emission spectra were simulated using density functional theory (DFT) applied to four different models representing different conformations in the polymer. Calculated spectra were compared with experimental results for the PEO film. It was found that the best fit was obtained with the polymer conformation in PEO electrolytes from which the salt (LiMF6, M=P, As, or Sb) had been removed. This conformation is different from that in the crystalline bulk polymer and implies that film casting, commonly used to form electrolytes for Li polymer batteries, induces the same conformation in the polymer with or without the salt present.

Authors:
; ; ; ; ; ;
Publication Date:
Research Org.:
Ernest Orlando Lawrence Berkeley NationalLaboratory, Berkeley, CA (US)
Sponsoring Org.:
USDOE Director, Office of Science
OSTI Identifier:
919485
Report Number(s):
LBNL-59788
TRN: US200822%%286
DOE Contract Number:  
DE-AC02-05CH11231
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry B; Journal Volume: 111; Journal Issue: 40; Related Information: Journal Publication Date: 2007
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 25 ENERGY STORAGE; POLYETHYLENE GLYCOLS; ELECTRONIC STRUCTURE; EMISSION SPECTROSCOPY; X-RAY SPECTROSCOPY; DENSITY FUNCTIONAL METHOD; THIN FILMS; METAL-NONMETAL BATTERIES; LITHIUM

Citation Formats

Kashtanov, S., Zhuang, G.V., Augustsson, A., Guo, J.-H., Nordgren, J., Luo, Y., and Ross, P.N.. Structural conformation in a poly (ethylene oxide) film obta inedfrom X-ray emission spectroscopy (XES). United States: N. p., 2007. Web. doi:10.1021/jp072141u.
Kashtanov, S., Zhuang, G.V., Augustsson, A., Guo, J.-H., Nordgren, J., Luo, Y., & Ross, P.N.. Structural conformation in a poly (ethylene oxide) film obta inedfrom X-ray emission spectroscopy (XES). United States. doi:10.1021/jp072141u.
Kashtanov, S., Zhuang, G.V., Augustsson, A., Guo, J.-H., Nordgren, J., Luo, Y., and Ross, P.N.. Fri . "Structural conformation in a poly (ethylene oxide) film obta inedfrom X-ray emission spectroscopy (XES)". United States. doi:10.1021/jp072141u. https://www.osti.gov/servlets/purl/919485.
@article{osti_919485,
title = {Structural conformation in a poly (ethylene oxide) film obta inedfrom X-ray emission spectroscopy (XES)},
author = {Kashtanov, S. and Zhuang, G.V. and Augustsson, A. and Guo, J.-H. and Nordgren, J. and Luo, Y. and Ross, P.N.},
abstractNote = {The electronic structure of poly(ethylene oxide) (PEO) in a thin (< 1 {micro}) film sample was experimentally probed by X-ray emission spectroscopy. The emission spectra from this film were much sharper with more resolved fine structure than the spectra from the bulk polymer from which it was cast. Both non-resonant and resonant X-ray emission spectra were simulated using density functional theory (DFT) applied to four different models representing different conformations in the polymer. Calculated spectra were compared with experimental results for the PEO film. It was found that the best fit was obtained with the polymer conformation in PEO electrolytes from which the salt (LiMF6, M=P, As, or Sb) had been removed. This conformation is different from that in the crystalline bulk polymer and implies that film casting, commonly used to form electrolytes for Li polymer batteries, induces the same conformation in the polymer with or without the salt present.},
doi = {10.1021/jp072141u},
journal = {Journal of Physical Chemistry B},
number = 40,
volume = 111,
place = {United States},
year = {Fri Mar 16 00:00:00 EDT 2007},
month = {Fri Mar 16 00:00:00 EDT 2007}
}