Related papers: High voltage assisted mechanical stabilization of …
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
The wide-band limit is a commonly used approximation to analyze transport through nanoscale devices. In this work we investigate its applicability to the study of charge and heat transport through molecular break junctions exposed to…
Molecule-electrode contact atomic structures are a critical factor that characterizes molecular devices, but their precise understanding and control still remain elusive. Based on combined first-principles calculations and single-molecule…
Transport of ions in molecular-scale confined spaces is central to all aspects of life and technology: into a crack, it may break steel within days; through a membrane separator, it determines the efficiency of electrochemical energy…
Voltage stability in modern power systems involves coupled dynamics across multiple time scales. Conventional methods based on time-scale separation or static stability margins may overlook instabilities caused by the coupling of slow and…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
We study exciton quantum transfer along a molecular chain whilst accounting for the effects of permanent dipoles that are induced by charge displacements in the molecular orbitals. These effects are typically neglected as they do not arise…
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,…
Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…
We investigate the effect on molecular transport due to the different structural aspects of metal-molecule interfaces. The example system chosen is the prototypical molecular device formed by sandwiching the phenyl dithiolate molecule (PDT)…
The effect of molecular vibrations on electronic transport is investigated with the smallest fullerene C20 bridge, utilizing the Keldysh nonequilibrium Green's function techniques combined with the tight-binding molecular-dynamics method.…
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…
Transport through molecular devices with strong coupling to a single vibrational mode is considered in the case where the vibration is damped by coupling to the environment. We focus on the weak tunneling limit, for which a rate equation…
Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…
We theoretically study the transport properties of a supramolecular spin valve, consisting of a carbon nanotube with two attached magnetic molecules, weakly coupled to metallic contacts. The emphasis is put on analyzing the change of the…
We study inelastic vibration-assisted charge transfer effects in two-site molecular junctions, focusing on signatures of vibrational anharmonicity on the electrical characteristics and the thermoelectric response of the junction. We…
We report several major theoretical steps towards realizing stable long-distance multichannel soliton transmission in Kerr nonlinear waveguide loops. We find that transmission destabilization in a single waveguide is caused by resonant…
The rolling pad instability is caused by electromagnetic interactions in systems of horizontal layers with strongly different electric conductivities. We analyze the instability for a simplified model of a liquid metal battery (LMB), a…
Single-molecule junctions - nanoscale systems where a molecule is connected to metallic electrodes - offer a unique platform for studying charge, spin and energy transport in non-equilibrium many-body quantum systems, with few parallels in…
The effect of a magnetic field on the equilibrium spectral and transport properties of a single-molecule junction is studied using the numerical renormalization group method. The molecule is described by the Anderson-Holstein model in which…