Browsing by Keywords "Dications"
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Nature of charge carriers in long doped oligothiophenes: the effect of counterions
(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
(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 ...