Towards ultrafast electron transfer on titania/organic dye interface

The current paper presents new aspects of a quantum-chemical study of the interface formed by the titania nanoparticles and a set of carboxylated moieties considered as a network of size-limited building blocks. The building blocks are viewed as molecular binary systems whose constituents are subjected to strong donor-acceptor interaction. The instantaneous delivery of electron to the titania conduction band due to photoexcitation is explained by a peculiar partner-space composition of the systems molecular orbitals