|Title||Conformation dependence of electronic structures of poly(ethylene oxide)|
|Publication Type||Journal Article|
|Year of Publication||2005|
|Authors||B. Brena, Guorong V Zhuang, A. Augustsson, Gao Liu, J. Nordgren, Jinghua Guo, Philip N Ross, Y. Luo|
|Journal||Journal of Physical Chemistry B|
|Keywords||emission-spectroscopy, molecular-dynamics, nanocomposites, polyethers, polyethylene oxide, polymer electrolytes, ray photoelectron-spectroscopy, scattering, transformation, vibrational spectroscopy|
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.