Abstract
By theoretical calculations we investigated the dependence of the molecular shapes on the coherent transport properties of the molecular bridges, where oligoporphyrin molecular wires are bridged between two aluminum electrodes. We considered three types of differently conjugated molecular structures, i.e., the tape‐porphyrins, the butadiyne‐linked porphyrins, the edge‐fused porphyrins. Among these molecular wires, the tape‐porphyrins are found to be the most conductive because of their extremely small HOMO‐LUMO energy gaps. The other two types of wires are found to form the semiconductive molecular bridges. Inside these molecular wires, the current is found to bypass the zinc atom sites, as the zinc energy level is away from the Fermi level.
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