An All-Atom Theory of Electron Transfer at Nanocrystal/Molecule Interfaces: A Hybrid LCAO/DFT Approach

Interfacial electron transfer (IET) probabilities and rates between CdSe and CdS nanocrystals of diameters 2, 4, and 6 nm, and an anthraquinone dimer (AQ2H+), have been studied. To account for elec...