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Figure

TABLE I. List of the nanowires precursors synthesized in Ref. 2tigated here. The photoactivity is established from the disappearance of theNMR signals of the aromatic protons upon exposure to light
TABLE II. DFT-B3LYP estimates of the Kohn-Sham HOMO, εand IP(a), the hole extraction potential, HEP, the internal reorganization energy,case of TPA, the value reported in brackets is the experimental IP from Ref.fit of the transfer integral as a function of
FIG. 2. The DOS of the P1 molecule and the P1+ radical in the gas phase, ascalculated from DFT-GGA, are shown in the top and bottom panels, respec-
FIG. 3. Variation of the (a) binding energy, BE and of the (b) charge transferintegral of TPA calculated by using different DFT functionals
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