Related papers: A Three State NDI Switch: Integration of Pendant R…
Charge transport through single molecules can be influenced by the charge and spin states of redox-active metal centres placed in the transport pathway. These molecular intrinsic properties are usually addressed by varying the molecules…
For adjusting the charging state of a molecular metal complex in the context of a density functional theory description of coherent electron transport through single molecule junctions, we correct for self interaction effects by fixing the…
Embedding a magnetic electroactive molecule in a three-terminal junction allows for the fast and local electric field control of magnetic properties desirable in spintronic devices and quantum gates. Here, we provide an example of this…
Redox molecular junctions are molecular conduction junctions that involve more than one oxidation state of the molecular bridge. This property is derived from the ability of the molecule to transiently localize transmitting electrons,…
It is understood that molecular conjugation plays an important role in charge transport through single-molecule junctions. Here, we investigate electron transport through an anthraquinone based single-molecule three-terminal device. With…
Multi-terminal transport setups allow to realize more complex measurements and functionalities (e.g., transistors) of nanoscale systems than the simple two-terminal arrangement. Here the steady-state density functional formalism (i-DFT) for…
The transport properties of unsubstituted and amino-substituted butanethiol molecules sandwiched between Au electrodes are investigated by using first-principles approaches. New states are observed around the Fermi levels when -NH2 is…
The transport properties of a conduction junction model characterized by two mutually coupled channels that strongly differ in their couplings to the leads are investigated. Models of this type describe molecular redox junctions (where a…
The formation of well-defined three-dimensional (3D) redox-active molecular nanostructures at the electrode surfaces may open additional routes to achieve higher conductance in molecular junctions (MJs). We report here experimental and…
Tunneling spectroscopy measurements have been carried out on a single molecule device formed by two Pd nanocrystals (dia, $\sim$5 nm) electronically coupled by a conducting molecule, dimercaptodiphenylacetylene. The I-V data, obtained by…
There are various quantum chemical approaches for an ab initio description of transfer integrals within the framework of Marcus theory in the context of electron transfer reactions. In our article we aim to calculate transfer integrals in…
In our theoretical study in which we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate branched compounds containing Ru or Os metal complexes in two branches, which due to their…
A single molecule break junction device serves as a tunable model system for probing the many body Kondo state. The low-energy properties of this state are commonly described in terms of a Kondo model, where the response of the system to…
We measure the low bias conductance of a series of substituted benzene diamine molecules while breaking a gold point contact in a solution of the molecules. Transport through these substituted benzenes is by means of nonresonant tunneling…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
The transport properties of a octane-dithiol (ODT) molecule coupled to Au(001) leads are analyzed using density functional theory and non-equilibrium Green functions. It is shown that a symmetric molecule can turn into a diode under…
We report two examples of transport phenomena based on sharp features in the effective density of states of molecular-scale transistors: Kondo physics in C$_{60}$-based devices, and gate-modulated negative differential resistance (NDR) in…
We investigate charge transport in pentacene-graphene nanojunctions employing density functional theory (DFT) electronic structure calculations and the Landauer transport formalism. The results show that the unique electronic properties of…
Negative differential conductivity (NDC) is a widely exploited effect in modern electronic components. Here, a proof-of-principle is given for the observation of NDC in a quantum transport device for neutral atoms employing a multi-mode…
Molecular-scale components are expected to be central to nanoscale electronic devices. While molecular-scale switching has been reported in atomic quantum point contacts, single-molecule junctions provide the additional flexibility of…