Calculated Structural and Electronic Interactions of a Titanium Dioxide Nanocrystal Sensitized with the Ruthenium Dye N3
Structural and electronic properties of a small anatase TiO2 nanocrystal sensitized by the ruthenium dye N3 (Ru(4,4‘-dicarboxy-2,2‘-bipyridine)2(NCS)2) have been investigated using density functional theory (DFT) with support from Hartree−Fock (HF) and time dependent DFT (TD-DFT) calculations. Significant structural adjustments of both the dye and the nanocrystal are predicted to be induced by the