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Theoretical Study of the Surface Complex between TiO2 and TCNQ Showing Interfacial Charge-Transfer Transitions.
Jono, Ryota; Fujisawa, Jun-Ichi; Segawa, Hiroshi; Yamashita, Koichi.
Afiliação
  • Jono R; †Department of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan.
  • Fujisawa J; ‡Research Center for Advanced Science and Technology, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8904, Japan.
  • Segawa H; ‡Research Center for Advanced Science and Technology, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8904, Japan.
  • Yamashita K; †Department of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan.
J Phys Chem Lett ; 2(10): 1167-70, 2011 May 19.
Article em En | MEDLINE | ID: mdl-26295321
The surface complex of TiO2 nanoparticles and TCNQ was studied using density functional theory (DFT) calculations. The structure of the surface complex was optimized, showing an IR spectrum analogous to the experimental spectrum. From time-dependent DFT calculations based on this optimized structure, we demonstrated that the interfacial charge-transfer transitions from the HOMO of the surface-bound TCNQ molecule to the unoccupied levels of the TiO2 nanocluster occur in the visible to near-IR region.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Phys Chem Lett Ano de publicação: 2011 Tipo de documento: Article País de afiliação: Japão País de publicação: Estados Unidos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Phys Chem Lett Ano de publicação: 2011 Tipo de documento: Article País de afiliação: Japão País de publicação: Estados Unidos