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.
Electronic structure investigations in conductance across porphyrin-fullerene molecular junctions
Vikas Kashid, H. G. Salunke, Vaishali Shah; Electronic structure investigations in conductance across porphyrin-fullerene molecular junctions. AIP Conf. Proc. 5 February 2013; 1512 (1): 396–397. https://doi.org/10.1063/1.4791078
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