Abstract: | The electronic transport properties of the molecular device based on double‐cage fluorinated fullerene C20F18(NH)2C20F18 were studied theoretically. The results show that the device exhibits two negative differential resistance (NDR) peaks in its I‐V curve. The NDR peak under low bias voltage originates from the bias‐induced alignment of the molecular orbitals, and the conduction channel being suppressed at a certain bias voltage is the main reason for the NDR peak under a relatively high bias voltage. |