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.

我们克服了以下假设：Fano共振普遍存在于与侧基相连的分子导线中，并且会在带有插入部分的分子中消失。我们的理论计算证明，仅当分子的一部分经历一定的面内变形时，金属结合分子卟啉才会发生Fano共振。可以通过水平失真的强度来诱导产生的Fano共振，并可以通过中心部分的类型对其进行调整。这两个因素通过在离变形侧最靠近金属的一侧累积电荷来创建局部状态。我们相信，这些出乎意料的发现将有助于开发新技术，以研究Fano共振来控制纳米器件的热电性能。