Theoretical Study of the Surface Complex between TiO2 and TCNQ Showing Interfacial Charge-Transfer Transitions.
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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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