Related papers: Vibrational Heat Transport in Molecular Junctions
We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…
We investigate the particle and heat transport in quantum junctions with the geometry of star graphs. The system is in a nonequilibrium steady state, characterized by the different temperatures and chemical potentials of the heat reservoirs…
In this paper, we study the role of collective vibrational motion in the phenomenon of electronic energy transfer (EET) along a chain of coupled electronic dipoles with varying excitation frequencies. Previous experimental work on EET in…
We present molecular dynamics calculations of the thermal conductivity and viscosities of a model colloidal suspension with colloidal particles roughly one order of magnitude larger than the suspending liquid molecules. The results are…
Introduction (2) Experimental background: Test beds (8) Theoretical approaches: A microscopic model(10) The electron-phonon coupling(14)Time and energy scales(15) Theoretical methods(19)Numerical calculations(28) Incoherent vs. coherent…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Some aspects of how sound waves travel through disordered solids are still unclear. Recent work has characterized a feature of disordered solids which seems to influence vibrational excitations at the mesoscales, local elastic…
We theoretically examine the effect of the coupling of the transport electrons to a vibrational mode of the molecule on the ac linear-response conductance of molecular junctions. Representing the molecule by a single electronic state, we…
In this paper, we present a Hamiltonian and thermodynamic theory of heat transport on various levels of description. Transport of heat is formulated within kinetic theory of polarized phonons, kinetic theory of unpolarized phonons,…
Self-assembled molecular structures have been intensively used in molecular electronics and spintronics. However, detailed nature of the interfaces between molecular layers and extended metallic contacts used to bias the real devices…
We show that the radiative heat transfer between two solid surfaces at short separation may increase by many order of magnitude when the surfaces are covered by adsorbates. In this case the heat transfer is determined by resonant photon…
A framework for estimating heating and expected temperature rise in current carrying molecular junctions is described. Our approach is based on applying the Redfield approximation to a tight binding model for the molecular bridge…
The thermoelectric properties of a molecular junction model, appropriate for large molecules such as fullerenes, are studied within a non-equilibrium adiabatic approach in the linear regime at room temperature. A self-consistent calculation…
We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. The problem is…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
The vibrational dynamics of adsorbate molecules in single-molecule junctions depend critically on the geometric structure and electronic interactions between molecule and substrate. Vibrations, excited mechanochemically or by external…
Vibrational modes of molecules are fundamental properties determined by intramolecular bonding, atomic masses, and molecular geometry, and often serve as important channels for dissipation in nanoscale processes. Although single-molecule…
The influence of vibrational motion on electron conduction through single molecules bound to metal electrodes is investigated employing first-principles electronic-structure calculations and projection-operator Green's function methods.…
Vibrational nonequilibrium effects in charge transport through single-molecule junctions are investigated. Focusing on molecular bridges with multiple electronic states, it is shown that electronic-vibrational coupling triggers a variety of…
Vibrationally coupled electron transport through single-molecule junctions is considered. Reviewing our recent theoretical work, we show that electron-hole pair creation processes represent the key to understand the vibrational excitation…