Dynamical Simulation of Photoinduced Electron Transfer Reactions in Dye−Semiconductor Systems with Different Anchor Groups
| Autor: | Jingrui Li, Haobin Wang, Mattias Nilsing, Michael Thoss, Petter Persson, Ivan Kondov, Sten Lunell |
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| Rok vydání: | 2008 |
| Předmět: |
chemistry.chemical_classification
business.industry Carboxylic acid Electronic structure Photochemistry Photoinduced electron transfer Surfaces Coatings and Films Electronic Optical and Magnetic Materials chemistry.chemical_compound Electron transfer General Energy Semiconductor chemistry Chemical physics Pyridine Molecule Physical and Theoretical Chemistry business Perylene |
| Zdroj: | The Journal of Physical Chemistry C. 112:12326-12333 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/jp7118263 |
| Popis: | Photoinduced electron transfer processes in dye-semiconductor systems are studied employing a recently proposed method based on a model Hamiltonian where the parameters are determined by first-principles electronic structure calculations. The systems investigated include the molecules pyridine and perylene, which are anchored via phosphonic or carboxylic acid groups to a titanium dioxide nanocluster. The dynamics of the electron injection process is analyzed in some detail. Furthermore, the applicability of different rate theories to characterize the electron transfer dynamics is discussed. |
| Databáze: | OpenAIRE |
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