A theoretical study on electronic structures of TiO2: Effect of Hartree-Fock Exchange
Article Abstract:
The effects of the Fock exchange on the geometries and electronic structures of TiO2 is investigated by introducing a portion of Hartree-Fock (HF) exchange into the traditional density functional. Results indicate that the functional with 13% HF exchange can correctly predict the band gap and the electronic structures of rutile TiO2, and such an approach is also suitable to describe the structural and electronic properties of anatase and brookite phases.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Conformation dependence of electronic structures of poly(ethylene oxide)
Article Abstract:
The electronic structure of pure poly(ethylene oxide) (PEO) for four different polymeric chain conformations was studied by Hartree-Fock and density functional theory through the analysis of their valence band photoelectron spectroscopy, X-ray emission spectroscopy, and resonant inelastic X-ray scattering. It was shown that the valence band of PEO presented specific conformation dependence, which can be used as a fingerprint of the polymeric structure.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Theoretical study of the electronic structure and stability of titanium dioxide clusters (TiO2)(sub n) with n = 1-9
Article Abstract:
The density functional B3LYP/LANL2DZ method is used to investigate the electronic structure and the stability of both neutral and singly charged (TiO2)(sub n) clusters with n = 1-9. The results have shown that both neutral and charged (TiO2)(sub n) clusters tend to form stable compact rather than quasi-linear structures for increasing cluster sizes n, with one or two terminal Ti-O bonds.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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