Electronic Structure Investigations In Conductance Across Porphyrin-Fullerene Molecular Junctions

摘要

ab-initio density functional electronic structure calculations have been performed on a weakly interacting porphyrin-fullerene molecular junction. The goal of the study was to investigate the conductance trend across the porphyrin-fullerene molecular junction. We demonstrate that the conductance is dependent on the "X" group (X=H, F, OH) present on the donor porphyrin derivative. The porphyrin-fullerene junction with fluorine substituted in the porphyrin has the largest conductance.