Related papers: Nonlinear charge transport in redox molecular junc…
Recent theoretical advances, based on a combination of concepts from Thouless' topological theory of adiabatic charge transport and a newly introduced gauge-invariance principle for transport coefficients, have permitted to connect (and…
Recent experiments demonstrate a temperature control of the electric conduction through a ferrocene-based molecular junction. Here we examine the results in view of determining means to distinguish between transport through single-particle…
Dynamics of molecular motors that move along linear lattices and interact with them via reversible destruction of specific lattice bonds is investigated theoretically by analyzing exactly solvable discrete-state ``burnt-bridge'' models.…
We consider a metallic wire coupled to two metallic electrodes via two junctions placed nearby. A bias voltage applied to one of such junctions alters the electron distribution function in the wire in the vicinity of another junction thus…
We discuss the nature of charge transfer in molecular conductors upon connecting to two metallic contacts and imposing a voltage bias across them. The sign of the charge transfer (oxidation vs. reduction) depends on the position of the…
We investigate charge transport in C$_{60}$-based single-molecule junctions with graphene electrodes employing a combination of density functional theory (DFT) electronic structure calculations and Landauer transport theory. In particular,…
A polaron model proposed as a possible mechanism for nonlinear conductance [Galperin M, Ratner M A, and Nitzan A 2005 Nano Lett. 5 125-30] is revisited with focus on the differences between the weak and strong molecule-lead coupling cases.…
We develop a general theory for thermal transport in anharmonic systems under the weak system-bath coupling approximation similar to the quantum master equation formalism. A current operator is derived, which is valid not only in the steady…
Electron transmission through molecules and molecular interfaces has been a subject of intensive research due to recent interest in electron transfer phenomena underlying the operation of the scanning tunneling microscope (STM) on one hand,…
It is proposed two models describing transport and absorbtion processes that occur in nanoscale fragments of electrical circuits, pulled adsorbed molecules, atomic or molecular chains connecting electrodes. Discrete chain model of a…
Molecular electronics is a fascinating area of research with the ability to tune device properties by a chemical tailoring of organic molecules. However, molecular electronics devices often suffer from dispersion and lack of reproducibility…
Understanding the properties of electronic transport across metal-molecule interfaces is of central importance for controlling a large variety of molecular-based devices such as organic light emitting diodes, nanoscale organic spin-valves…
Two recent experimental (Li, J.~\emphj{et al}, \emph{Proc.\ Natl.\ Acad.\ Sci.\ U.~S.~A.} {\bf 2014}, 111, 1282-1287) and theoretical studies (B\^aldea, I, \emph{Phys.\ Chem.\ Chem.\ Phys.}\ {\bf 2014}, 16, 25942-25949) have addressed the…
We investigate the role of electronic-vibrational coupling in resonant electron transport through single-molecule junctions, taking into account that the corresponding coupling strengths may depend on the charge and excitation state of the…
An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is…
We consider a molecular junction immersed in a solvent where the electron transfer is dominated by Marcus-type steps. However, the successive nature of the charge transfer through the junction does not imply that the solvent reach thermal…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…
We consider exciton effects on current in molecular nanojunctions, using a model comprising a two two-level sites bridge connecting free electron reservoirs. Expanding the density operator in the many-electron eigenstates of the uncoupled…
In this work we theoretically study steady state thermoelectric transport through a single-molecule junction with a long chain-like bridge. Electron transmission through the system is computed using a tight-binding model for the bridge. We…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…