相关论文: Energy, work, entropy and heat balance in Marcus m…

We present a theoretical analysis of heat transport through a single-molecule junction with two possible transport channels for electrons where interactions between electrons on the molecule and phonons in the nuclear environment is strong…

In the present work we theoretically analyze thermoelectric transport in single-molecule junctions (SMJ) characterized by strong interactions between electrons on the molecular linkers and phonons in their nuclear environments where…

Experimental studies on single-molecule junctions are typically in need of a simple theoretical approach that can reproduce or be fitted to experimentally measured transport data. In this context, the single-level variant of the Landauer…

Molecular conduction operating in dielectric solvent environments are often described using kinetic rates based on Marcus theory of electron transfer at a molecule-metal electrode interface. However, the successive nature of charge transfer…

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…

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,…

The possibility of using single molecule junctions as electron pumps for energy conversion and storage is considered. It is argued that the small dimensions of these systems enable to make use of unique intra-molecular quantum coherences in…

We develop a theory of far from the equilibrium transport in arrays of tunnel junctions. We find that if the rate of the electron-electron interactions exceeds the rate of the electron-phonon energy exchange, the energy relaxation ensuring…

We introduce a new class of mesoscopic heat engines consisting of a tunnel junction coupled to a linear thermal bath. Work is produced by transporting electrons up against a voltage bias like in ordinary thermoelectrics but heat is…

Charge transport through molecular junctions is often described either as a purely coherent or a purely classical phenomenon, and described using the Landauer-B\"uttiker formalism or Marcus theory, respectively. Using a generalised quantum…

Thermoelectric energy conversion is perhaps the most promising of the potential applications of molecular electronics. Ultimately, it is desirable for this technology to operate at around room temperature, and it is therefore important to…

Motivated by recent experiments [Lee et al. Nature 498, 209 (2013)], we present here a detailed theoretical analysis of the Joule heating in current-carrying single-molecule junctions. By combining the Landauer approach for quantum…

We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…

We study the energy flow due to the motion of topological solitons in nonlinear extended systems in the presence of damping and driving. The total field momentum contribution to the energy flux, which reduces the soliton motion to that of a…

We examine the impact of the intrinsic molecular reorganization energy on switching in two-state quantum-dot cellular automata (QCA) cells. Switching a bit involves an electron transferring between charge centers within the molecule. This…

We present a theoretical study of the heat dissipation in single-molecule junctions. In order to investigate the heat dissipation in the electrodes and the relationship between the transmission spectra and the electronic structures, we…

The realization of single-molecule thermal conductance measurements has driven the need for theoretical tools to describe conduction processes that occur over atomistic length scales. In macroscale systems, the principle that is typically…

We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…

The electrical conductance of molecular junctions may strongly depend on the temperature, and weakly on molecular length, under two distinct mechanisms: phase-coherent resonant conduction, with charges proceeding via delocalized molecular…

We present a theoretical treatment of energy transfer in a molecular motor described in terms of overdamped Brownian motion on a multidimensional tilted periodic potential. The tilt acts as a thermodynamic force driving the system out of…