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Controlling the spin transport at the single-molecule level, especially without the use of ferromagnetic contacts, becomes a focus of research in spintronics. Inspired by the progress on atomic-level molecular synthesis, through…
The thermoelectric response of molecular junctions exhibits large fluctuations, as observed in recent experiments [e.g. Malen J. A. {\sl et al.}, Nano Lett. {\bf 10}, 3406 (2009)]. These were attributed to fluctuations in the energy…
We present a quaternion-inspired formalism specifically developed to evaluate the electric current that traverses a single molecule subjected to an externally applied voltage. The molecule of interest is covalently connected to two small…
The appealing feature of molecular electronics is the possibility of exploiting functionality built within a single molecule. This functionality can be employed, for example, for sensing or switching purposes. Thus, ideally, the associated…
Using first-principles calculations based on density functional theory combined with the non-equilibrium Green's function approach, the transport behaviors of a single-molecule junction formed by benzenedithiol connected to gold electrodes…
Besides active, functional molecular building blocks such as diodes or switches, passive components as, e.g., molecular wires, are required to realize molecular-scale electronics. Incorporating metal centers in the molecular backbone…
The change of conductance of single molecule junctions in response to various external stimuli is the fundamental mechanism for single-molecule electronic devices with multiple functionalities. We propose a concept that the conductance of…
Coherent electronic transport in single-molecule junctions is investigated in the Coulomb blockade regime. Both the transmission phase and probability are calculated for junctions with various contact symmetries. A dramatic suppression of…
Using a first principles approach, we study the electron transport properties of two molecules of length 2.5nm which are the building blocks for a new class of molecular wires containing fluorenone units. We show that the presence of side…
Electronic transport across n-Si-alkyl monolayer/Hg junctions is, at reverse and low forward bias, independent of alkyl chain-length from 18 down to 1 or 2 carbons! This and further recent results indicate that electron transport is…
Polyoxometalates (POMs) are unconventional electro-active molecules with a great potential for applications in molecular memories, providing efficient processing steps onto electrodes are available. The synthesis of the organic-inorganic…
We develop a new general formulation to explore light-driven electron transport through a single-molecule device with multiple pathways. Three individual systems are proposed including (i) a two-terminal molecular junction based on…
We propose a mechanism which allows one to control the transmission of single electrons through a molecular junction. The principle utilizes the emergence of transmission sidebands when molecular vibrational modes are coupled to the…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
Understanding the formation of metal-molecule contact at the microscopic level is the key towards controlling and manipulating atomic scale devices. Employing two isomers of bipyridine, $4, 4^\prime$ bipyridine and $2, 2^\prime$ bipyridine…
We measure electronic conductance through single conjugated molecules bonded to Au metal electrodes with direct Au-C covalent bonds using the scanning tunneling microscope based break-junction technique. We start with molecules terminated…
The influence of an intramolecular proton transfer reaction on the conductance of a molecular junction is investigated employing a generic model, which includes the effects of the electric field of the gate and leads electrodes and the…
We studied charge transport phenomena through a core substituted naphthalenediimide (NDI) single-molecule junctions using the electrochemical STM-based break junction technique in combination with DFT calculations. The conductance switch…
We present a model of the molecular transistor, operation of which is based on the interplay between two physical mechanisms, peculiar to open quantum systems that act in concert: PT-symmetry breaking corresponding to coalescence of…
Recent I/V curve measurements suggest that C60 molecules deposited in gold nanojunctions change their adsorption configuration when a finite voltage in a 2-terminal setting is applied. This is of interest for molecular electronics because a…