相关论文: Highly conductive molecular junctions based on dir…
We calculate transmission eigenvalue distributions for Pt-benzene-Pt and Pt-butadiene-Pt junctions using realistic state-of-the-art many-body techniques. An effective field theory of interacting $\pi$-electrons is used to include screening…
The stability of molecular junctions under transport is of the utmost importance for the field of molecular electronics. This question is often addressed within the paradigm of current-induced heating of nuclear degrees of freedom or…
Superconductivity in organic conductors is often tuned by the application of chemical or external pressure. With this type of tuning, orbital overlaps and electronic bandwidths are manipulated, whilst the properties of the molecular…
The linear conductance of a molecular conductor oscillating between two metallic leads is investigated numerically both for Hubbard interacting and noninteracting electrons. The molecule-leads tunneling barriers depend on the molecule…
The conductance of single molecule junctions is calculated using a Landauer approach combined to many-body perturbation theory MBPT) to account for electron correlation. The mere correction of the density-functional theory eigenvalues,…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
Conductance switching has been reported in many molecular junction devices, but in most cases has not been convincingly explained. We investigate conductance switching in Pt/stearic acid monolayer/Ti devices using pressure-modulated…
Results of an experimental study of palladium nanojunctions in hydrogen environment are presented. Two new hydrogen-related atomic configurations are found, which have a conductances of ~0.5 and ~1 quantum unit (2e^2/h). Phonon spectrum…
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…
Recent experiments have shown that transport properties of molecular-scale devices can be reversibly altered by the surrounding solvent. Here, we use a combination of first-principles calculations and experiment to explain this change in…
We characterize molecular magnet heterojunctions in which sublimated CoPc films as thin as 5 nm are sandwiched between transparent conducting bottom-layer indium tin oxide and top-layer soft-landing eutectic GaIn (EGaIn) electrodes. The…
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…
We investigate the problem of heat conduction across a molecular junction connecting two nanoparticles, both in vacuum and in a liquid environment, using classical molecular dynamics simulations. In vacuum, the well-known result of a length…
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…
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…
We have investigated electrical transport through the molecular model systems benzenedithiol, benzenediamine, hexanedithiol and hexanediamine. Conductance histograms under different experimental conditions indicate that measurements using…
We report low-temperature transport measurements through molecules of Gd metallofullerenes between superconducting suspended electrodes. The presence and number of molecules in the 2 nm-wide gap between electrodes was determined by high…
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…
Temperature ($T$) dependent conductance $G = G(T)$ data measured in molecular junctions are routinely taken as evidence for a two-step hopping mechanism. The present paper emphasizes that this is not necessarily the case. A curve of $\ln G$…
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular,…