Spacer and anchor effects on the electronic coupling in ruthenium-bis-terpyridine dye-sensitized TiO2 nanocrystals studied by DFT
Structural and electronic properties of TiO2 nanoparticles sensitized with a set of RuII(tpy)(2) based dyes have been investigated using density functional theory (DFT) calculations combined with time-dependent (TD) DFT calculations. The effects of carboxylic and phosphonic acid anchor groups, as well as a phenylene spacer group, on the optical properties of the dyes and the electronic interaction