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13 June 2007 Near surface layer structure models and IR spectra of the heterogenic bicomponent nano-systems on base of titanium dioxide
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Abstract
Investigation of benzophenone (BP)-TiO2 and 4-amyl-4'-cyanobiphenyl (5CB)-TiO2 bicomponent mixtures by vibrational spectroscopy and quantum mechanical methods was carried out. IR spectra of BP-TiO2 and 5C-BTiO2 were measured in 400-3800 cm-1 region. The structure, energy, electrooptical parameters, frequencies and IR intencities for the models of H-bond complexes which are seem to be formed in near surface layer of the TiO2 nanoparticles, embedded into BP and 5CB samples. Calculations were performed using B3LYP/6-31+G(d) method.
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Lev M. Babkov, Tamara V. Bezrodnaya, Galina A. Puchkovskaya, Valentina V. Shimanovskaya, and Kirill E. Uspenskiy "Near surface layer structure models and IR spectra of the heterogenic bicomponent nano-systems on base of titanium dioxide", Proc. SPIE 6537, Saratov Fall Meeting 2006: Laser Physics and Photonics, Spectroscopy and Molecular Modeling VII, 65370P (13 June 2007); https://doi.org/10.1117/12.754460
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