Related papers: Vibrational Relaxation at a Metal Surface: Electro…
The physics of vibrational kinetics in nitrogen-containing plasma produced by collisions with electrons is studied on the basis of recently derived cross sections and rate coefficients for the resonant vibrational-excitation by…
By modifying and extending recent ideas [C. Seoanez et al., Europhys. Lett. 78, 60002 (2007)], a theoretical framework to describe dissipation processes in the surfaces of vibrating micro- and nanoelectromechanical devices, thought to be…
The interaction between electronic and vibrational degrees of freedom in single-molecule junctions may result from the dependence of the electronic energies or the electronic states of the molecular bridge on the nuclear displacement. The…
Energy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of relevant energy transfer mechanisms, even in an…
Understanding and controlling the flow of heat is a major challenge in nanoelectronics. When a junction is driven out of equilibrium by light or the flow of electric charge, the vibrational and electronic degrees of freedom are, in general,…
At the mesoscale friction occurs through the breaking and formation of local contacts. This is often described by the earthquake-like model which requires numerical studies. We show that this phenomenon can also be described by a master…
Collisions of atoms and molecules with metal surfaces create electronic excitations in the metal, leading to nonadiabatic energy dissipation, inelastic scattering, and sticking. Mixed quantum-classical molecular dynamics simulation methods,…
We report a first principles theoretical study of the surface relaxation and lattice dynamics of the Cu(211) surface using the plane wave pseudopotential method. We find large atomic relaxations for the first several atomic layers near the…
A full set of vibrationally-resolved cross sections for electron impact excitation of NO(X2{\Pi}, v) molecules is calculated from ab initio molecular dynamics, in the framework of the local-complex-potential approach. Electron-vibration…
The structure, vibrational dynamics and thermodynamics of a chiral surface, Cu(532), has been calculated using a local approach and the harmonic approximation, with interatomic potentials based on the embedded atom method. The relaxation of…
Electron elastic-scattering phase shifts and cross sections along with the differential and total cross sections and polarization of low-frequency bremsstrahlung upon low-energy electron collision with endohedral fullerenes $A$@C$_{60}$ are…
We present a perturbation approach rooted in time-dependent density-functional theory to calculate electron hole (eh)-pair excitation spectra during the non-adiabatic vibrational damping of adsorbates on metal surfaces. Our analysis for the…
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular dynamics with electronic friction…
NO scattering from metallic and insulating surfaces represent contrasting benchmark systems for understanding energy transfer at gas-surface interface. Strikingly different behaviors of highly vibrationally excited NO scattered from Au(111)…
We consider the common problem setting of an elastic sphere impacting on a flexible beam. In contrast to previous studies, we analyze the modal energy distribution induced by the impact, having in mind the particular application of impact…
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…
Simulation of frictional contact and shear failure of fractures in fractured media is of paramount important in computational mechanics. In this work, a preconditioned mixed-finite element (FE) scheme with Lagrange multipliers is proposed…
Experimental observations of multi-quantum relaxation of highly vibrationally excited NO scattering from Au(111) are a benchmark for the breakdown of Born-Oppenheimer approximation in molecule-surface systems. This remarkable vibrational…
We investigate nonequilibrium phenomena in magnetic nano-junctions using a numerical approach that combines classical spin dynamics with the hierarchical equations of motion technique for quantum dynamics of conduction electrons. Our focus…
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…