Browsing by Keywords "Dications"

Now showing items 1-2 of 2

Nature of charge carriers in long doped oligothiophenes: the effect of counterions

Zamoshchik, N.; Salzner, U.; Bendikov, M. (2008)

A series of oligothiophene dications doped with Cl3 - ions were studied using density functional theory (DFT) at the B3LYP/6-31G(d) level. The balance between the bipolaron and polaron pair states was addressed by studying ...
Theoretical modeling of the doping process in polypyrrole by calculating UV/Vis absorption spectra of neutral and charged oligomers

Okur, S.; Salzner, U. (2008)

Changes in absorption spectra during doping of oligopyrroles were investigated with time-dependent density functional theory on optimized structures of neutral, singly, and doubly charged pyrrole oligomers with up to 24 ...