Quantum Chemical Study of Photoinjection Processes in Sensitized TiO2 Nanoparticles
Results from quantum chemical INDO/S-CI calculations of the absorption properties of anatase TiO2 nanoparticles sensitized by catechol and benzoic acid are reported. Experimental observations that catechol causes a strong shift in the TiO2 absorption threshold, while benzoic acid does not, are explained from the calculations which indicate that only catechol introduces electronic levels in the TiO
