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Molecular diodes based on charge transfer complexes of fullerene[60] with different metalloporphyrins have been modeled. Their current–voltage characteristics and the rectification ratios (RR) were calculated using direct ab initio method at PBE/def2-SVP level of theory with D3 dispersion correction, for voltages ranging from −2 to +2 V. The highest RR of 32.5 was determined for the complex of fullerene[60]...
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