Characterization of charge transfer mechanisms in the molecular capacitor β-DiCC[Ni(dmit)2] using TD-DFT methods

This study describes the charge transfer mechanisms in the redox equilibrium of the molecular capacitor β-DiCC[Ni(dmit)2] by means of the DFT approach. Calculations on the DiCC and [Ni(dmit)2] fragments show that the ionic form β-DiCC+[Ni(dmit)2]- is more stable than the neutral form β-DiCC0[Ni(dmit...