相关论文: Vibrational Energy Dissipation in Non-Contact Sing…
Molecular motion at metallic surfaces is affected by nonadiabatic effects and electron-phonon coupling. The ensuing energy dissipation and dynamical steering effects are not captured by classical molecular dynamics simulations, but can be…
The influence of molecular vibrations on dissociative adsorption is studied by six-dimensional quantum dynamical calculations. For the system H_2 at Pd(100), which possesses non-activated pathways, it is shown that large vibrational effects…
Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on-the-fly from Density Functional Theory, we…
Molecular dynamics simulations have been performed to study frictional slip and its influence on energy dissipation and momentum transfer at atomically smooth solid/water interfaces. By modifying surface chemistry, we investigate the…
We consider the interaction between electrons and molecular vibrations in the context of electronic transport in nanoscale devices. We present a method based on non-equilibrium Green's functions to calculate both equilibrium and…
Vibrational-electronic (vibronic) resonance and its role in energy and charge transfer has been experimentally and theoretically investigated in several photosynthetic proteins. Using a dimer modeled on a typical photosynthetic protein, we…
The effect of vibrational motion on resonant charge transport through single molecule junctions is investigated. The study is based on a combination of first-principles electronic structure calculations to characterize the system and…
Isocyanide-metal binding is governed by sigma-donation and pi-back-bonding, which affects the energy of the isocyanide stretching mode-a characteristic probe for ligand-metal interactions. While extensive correlations exist between…
Physical arguments and comparisons with published experimental data suggest that in simple liquids: i) single-molecule-scale viscous forces are produced by temperature-dependent London dispersion forces, ii) viscosity decay with increasing…
The interplay of nuclear and electronic dynamics characterizes the multi-dimensional electronic spectra of various molecular and solid-state systems. Theoretically, the observable effect of such interplay can be accounted for by response…
We study the non-contact friction between an atomic force microscope tip and a metal substrate in the presence of bias voltage. The friction is due to energy losses in the sample created by the electromagnetic field from the oscillating…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
Granular materials are defined as collections of macroscopic dissipative particles. Although these systems are ubiquitous in our lives, the nature and the causes of their non-trivial collective dynamics still remain elusive and have…
Effects of coupling between an molecular exciton and a surface plasmon (exciton-plasmon coupling) on the luminescence properties of the molecule and the surface plasmons are investigated using nonequilibrium Green's function method.…
Understanding current-induced bond rupture in single-molecule junctions is both of fundamental interest and a prerequisite for the design of molecular junctions, which are stable at higher bias voltages. In this work, we use a fully quantum…
We investigate anharmonically coupled high- and low-frequency excitations in a planar lattice of adsorbed molecules interacting with phonons of a crystal. Dephasing of high-frequency local vibrations by low-frequency resonance modes is…
We study the dependence of the heat transfer and the van der Waals friction between two semi-infinite solids on the dielectric properties of the bodies. We show that the heat transfer and van der Waals friction at short separation between…
Energy dissipation is an unavoidable phenomenon of physical systems that are directly coupled to an external environmental bath. The ability to engineer the processes responsible for dissipation and coupling is fundamental to manipulate the…
Amorphous solids are viscoelastic. They dissipate energy when deformed at finite rate and finite temperature. We here use analytic theory and molecular simulations to demonstrate that linear viscoelastic dissipation can be directly related…
We analyse theoretically a relation between the vibrational generation rate of a single adsorbate by tunneling electrons and the inelastic tunneling (IET) current in scanning tunneling microscope, and the influence of the vibrational…