Abstract
We defeated the postulate that Fano resonances prevail in molecular wires connected to pendent groups, and they perish in molecules with intercalating moieties. Our theoretical calculations prove the occurrence of Fano resonance in metal-incorporated molecules— porphyrin— only if a segment of the molecule undergoes a certain in-plane deformation. The resulted Fano resonance can be induced by the strength of the horizontal distortion and tuned by the central moiety type. These two factors create a localized state by accumulating charges on the nearest side to the metal away from the deformed side. We believe such unexpected findings would help to develop new techniques to invest Fano resonances in controlling thermoelectric properties of nanodevices.
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