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Conformation dependence of electronic structures of poly(ethylene oxide)
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley.
Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley.
Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory, Berkeley.
Visa övriga samt affilieringar
2005 (Engelska)Ingår i: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 109, nr 16, s. 7907-7914Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

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.

Ort, förlag, år, upplaga, sidor
2005. Vol. 109, nr 16, s. 7907-7914
Nyckelord [en]
ray photoelectron-spectroscopy, polymer electrolytes, polyethylene oxide, vibrational spectroscopy, emission-spectroscopy, molecular-dynamics, nanocomposites, transformation, polyethers, scattering
Nationell ämneskategori
Teoretisk kemi
Identifikatorer
URN: urn:nbn:se:kth:diva-14692DOI: 10.1021/jp045685uISI: 000228603700046Scopus ID: 2-s2.0-18544371046OAI: oai:DiVA.org:kth-14692DiVA, id: diva2:332733
Anmärkning
QC 20100525Tillgänglig från: 2010-08-05 Skapad: 2010-08-05 Senast uppdaterad: 2017-12-12Bibliografiskt granskad
Ingår i avhandling
1. First principles modeling of soft X-ray spectroscopy of complex systems
Öppna denna publikation i ny flik eller fönster >>First principles modeling of soft X-ray spectroscopy of complex systems
2005 (Engelska)Doktorsavhandling, sammanläggning (Övrigt vetenskapligt)
Abstract [en]

The electronic structures of complex systems have been studied by theoretical calculations of soft x-ray spectroscopies like x-ray photoelectron spectroscopy, near edge x-ray absorption fine structure, and x-ray emission spectroscopies. A new approach based on time dependent density functional theory has been developed for the calculation of shake-up satellites associated with photoelectron spectra. This method has been applied to the phthalocyanine molecule, describing in detail its electronic structure, and revealing the origin of controversial experimental features. It is illustrated in this thesis that the theoretical intepretation plays a fundamental role in the full understanding of experimental spectra of large and complex molecular systems. Soft x-ray spectroscopies and valence band photoelectron spectroscopies have proved to be powerful tools for isomer identification, in the study of newly synthesized fullerene molecules, the azafullerene C48N12 and the C50Cl10 molecule, as well as for the determination of the conformational changes in the polymeric chain of poly(ethylene oxide). The dynamics of the core excitation process, revealed by the vibrational fine structure of the absorption resonances, has been studied by means of density functional and transition state theory approaches.

Ort, förlag, år, upplaga, sidor
Stockholm: KTH, 2005. s. vi, 76
Nyckelord
Molecular
Nationell ämneskategori
Teoretisk kemi
Identifikatorer
urn:nbn:se:kth:diva-403 (URN)91-7178-128-5 (ISBN)
Disputation
2005-09-15, Sal FA32, AlbaNova, Roslagstullsbacken 21, Stockholm, 10:15
Opponent
Handledare
Anmärkning
QC 20100929Tillgänglig från: 2005-09-05 Skapad: 2005-09-05 Senast uppdaterad: 2010-09-29Bibliografiskt granskad

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