Destructive quantum interference (QI) has been a source of interest as a new paradigm for molecular electronics as the electronic conductance is widely dependent on the occurrence or absence of destructive QI effects. In order to interpret experimentally observed transmission features, it is necessary to understand the effects of all components of the junction on electron transport. We perform non-equilibrium Green's function calculations within the framework of density functional theory to assess the structure-function relationship of transport through pyrene molecular junctions with distinct QI properties. The chemical nature of the anchor groups and the electrodes controls the Fermi level alignment, which determines the observability of destructive QI. A thorough analysis allows to disentangle the transmission features arising from the molecule and the electrodes. Interestingly, graphene electrodes introduce features in the low-bias regime, which can either mask or be misinterpreted as QI effects, while instead originating from the topological properties of the edges. Thus, this first principles analysis provides clear indications to guide the interpretation of experimental studies, which cannot be obtained from simple Hückel model calculations.
Quantum-interference-controlled three-terminal molecular transistors based on a single ring-shaped-molecule connected to graphene nanoribbon electrodes
Destructive quantum interference in transport through molecules with electron-electron and electron-vibration interactions
我们研究了通过一个分子结表现出干扰效应的运输。我们表明，这些影响仍然可以观察到的分子振动的存在下，如果库仑排斥被考虑在内。在近藤制度，结的电导可以改变了几个数量级的分子的水平，或取代两个原子之间的接触，从接近完美的相消干涉的近藤系统中预期的2 e 2 /h的数量级的值。我们还表明，这种大的电导变化是强大的合理的温度和电压的对称和不对称的隧道源-漏电极和分子轨道之间的耦合。这与基于分子结的量子干涉效应晶体管的发展有关。
Comment on "Quantum transport with electronic relaxation in electrodes: Landauer-type formulas derived from the driven Liouville-von Neumann approach" [The Journal of Chemical Physics 153, 044103 (2020)]
Benzo-bis(imidazole) self-assembled monolayers molecular junctions in meta or para conformation: effects of protonation on the electrical and thermal conductances
Centre Interdisciplinaire de Nanoscience de Marseille (CINaM), CNRS（马赛跨学科纳米科学中心）
Stretching helical molecular springs: the peculiar evolution of electron transport in helicene junctions
Weizmann Institute of Science（魏茨曼科学研究所）；University of Augsburg（奥格斯堡大学）；University of Copenhagen（哥本哈根大学）；Univ Angers, CNRS, MOLTECH-Anjou, SFR MATRIX（昂热大学、法国国家科学研究中心、MOLTECH-昂热实验室、MATRIX支持框架）；Universidad de Alicante（阿利坎特大学）
