Related papers: Electrical conductance of molecular junctions by a…
Electron transport characteristics are investigated through some molecular chains attached to two non-superconducting electrodes by the use of Green's function method. Here we do parametric calculations based on the tight-binding…
We study the electrical conductance $G$ and the thermopower $S$ of single-molecule junctions, and reveal signatures of different transport mechanisms: off-resonant tunneling, on-resonant coherent (ballistic) motion, and multi-step hopping.…
We present an \emph{ab initio} study of the role of interference effects in the thermal conductance of single-molecule junctions. To be precise, using a first-principles transport method based on density functional theory, we analyze the…
Tunneling spectroscopy is applied to tunnel junctions with only one or no ferromagnetic electrode to study the excitation of quasi particles in magnetic tunnel junctions. The bias dependence is investigated with high accuracy by inelastic…
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…
Precipitation and dissolution are prime processes in carbonate rocks and being able to monitor them is of major importance for aquifer and reservoir exploitation or environmental studies. Electrical conductivity is a physical property…
Motivated by recent experiments, we present here a systematic ab-initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with non-equilibrium…
Understanding of charge transport mechanisms in nanoscale structures is essential for the development of molecular electronic devices. Charge transport through 1D molecular systems connected between two contacts is influenced by several…
We show that individual vibrational modes in single-molecule junctions with asymmetric molecule-lead coupling can be selectively excited by applying an external bias voltage. Thereby, a non-statistical distribution of vibrational energy can…
Stochastic density functional theory is applied to analyze the conductivity of strong two species electrolytes at arbitrary field strengths. The corresponding stochastic equations for the density of the electrolyte species are solved by…
Based on density-functional theory calculations, we report a detailed study of the single-molecule charge-transport properties for a series of recently synthesized biphenyl-dithiol molecules [D. Vonlanthen et al., Angew. Chem., Int. Ed. 48,…
We propose a model for a molecular junction with internal anharmonic torsional vibrations interacting with an electric current. The Wangsness-Bloch-Redfield master equation approach is used to determine the stationary reduced density matrix…
The thermoelectric transport through a molecular bridge is discussed, with an emphasis on the effects of inelastic processes of the transport electrons caused by the coupling to the vibrational modes of the molecule. In particular it is…
We present a set of experiments to optimize the performance of the noninvasive thermometer based on proximity superconductivity. Current through a standard tunnel junction between an aluminum superconductor and a copper electrode is…
We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the inelastic transport properties of single-molecule junctions.…
We derive an explicit expression for the quantum conductivity of a molecular wire containing a redox center, which is embedded in an electrochemical environment. The redox center interacts with the solvent, and the average over the solvent…
We have combined ab initio quantum chemistry calculations with a rate-equation formalism to analyze electroluminescence spectra in single-molecule junctions, measured recently by several groups in Scanning Tunneling Microscope setups. In…
The linear conductance of the a small metallic tunnel junction embedded in an electromagnetic environment of arbitrary impedance is determined in the semiclassical limit. Electron tunneling is treated beyond the orthodox theory of Coulomb…
A surface-adsorbed molecule is contacted with the tip of a scanning tunneling microscope (STM) at a pre-defined atom. On tip retraction, the molecule is peeled off the surface. During this experiment, a two-dimensional differential…
We investigate the molecular sensing properties of carbon nanotube-boron nitride-carbon nanotube (CNT-BN-CNT) junctions. We demonstrate that the electrical conductance of such a junction changes in response to the binding of an analyte…