Characterizing destructive quantum interference in electron transport

Destructive quantum interference in electron transport through molecules provides an unconventional route for suppressing electric current. In this work we introduce 'interference vectors' for each interference and use them to characterize the interference. An interference vector may be a combination of multiple molecular orbitals (MOs), leading to more robust interference that is likelier to be experimentally observable. In contrast, an interference vector may itself be a MO, in which case the interference is not robust and will be harder to detect. Our characterization scheme quantifies these two possibilities through the degree of rotation and also assigns an order to each interference that describes the shape of the Landauer–Buttiker transmission function around the interference. Several examples are then presented, showcasing the generality of our theory and characterization scheme, which is not limited to specific classes of molecules or particular molecule–electrode coupling patterns.