Structural conformation in a poly (ethylene oxide) film obta ined from X-ray emission spectroscopy (XES)

Published in: J. Phys. Chem. B 2007, 111, 11658-11661 Structural conformation in a poly (ethylene oxide) film obtained from X-ray emission spectroscopy (XES) Stepan Kashtanov 1, 2 , Guorong V. Zhuang 1 , Andreas Augustsson 3,4 , Jinghua Guo 3 , Joseph Nordgren 4 , Y. Luo 2 and Philip N. Ross 1 * Material Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA Theoretical Chemistry, Royal Institute of Technology, AlbaNova University Center SE- 10691, Stockholm, Sweden Advanced Light Source Division, Lawrence Berkeley National Laboratory Berkeley, California 94720, USA Department of Physics, Uppsala University Box 530 S-75121, Uppsala, Sweden *To whom correspondence should be addressed. e-mail: pnross@lbl.gov (PNR) Abstract: The electronic structure of poly(ethylene oxide) (PEO) in a thin (< 1 μ) 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