Competition between electron and phonon excitations in the scattering of nitrogen atoms and molecules off tungsten and silver surfaces

Abstract

We investigate the role played by electron-hole pair and phonon excitations in the interaction of reactive gas molecules and atoms with metal surfaces. We present a theoretical framework that allows us to evaluate within a full-dimensional dynamics the combined contribution of both excitation mechanisms while the gas particle-surface interaction is described by an ab-initio potential energy surface. The model is applied to study energy dissipation in the scattering of N${}_2$ on W(110) and N on Ag(111). Our results show that phonon excitation is the dominant energy loss channel whereas electron-hole pair excitations represent a minor contribution. We substantiate that, even when the energy dissipated is quantitatively significant, important aspects of the scattering dynamics are well captured by the adiabatic approximation.

arXiv comment4pages and 3 figures

References in corpus (1)

• Electron-hole pair creation by atoms incident on a metal surface

Cited by in corpus (14)

• Modeling Heat Dissipation at the Nanoscale: An Embedding Approach for Chemical Reaction Dynamics on Metal Surfaces
• Electronic friction-based vibrational lifetimes of molecular adsorbates: Beyond the independent atom approximation
• Symmetry-Adapted High Dimensional Neural Network Representation of Electronic Friction Tensor of Adsorbates on Metals
• Femtosecond laser driven molecular dynamics on surfaces: Photodesorption of molecular oxygen from Ag(110)
• Energy Dissipation to Tungsten Surfaces upon Eley-Rideal Recombination of N2 and H2
• Hydrogen abstraction from metal surfaces: When electron-hole pair excitations strongly affect hot-atom recombination
• Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons vs. Electron-Hole Pairs
• Mechanical Vibrational Relaxation of NO Scattering from Metal and Insulator Surfaces: When and Why Are They Different?
• On the role of physisorption states in molecular scattering: A semi-local density-functional theory study on O2/Ag(111)
• Strong anisotropic interaction controls unusual sticking and scattering of CO at Ru(0001)
• Dissipation of the excess energy of the adsorbate- thermalization via electron transfer
• Trajectory-dependent energy loss for swift He atoms axially scattered off a silver surface
• O${}_2$ on Ag(110): A puzzle for exchange-correlation functionals
• Two-channel approach to the average retarding force of metals for slow singly ionized projectiles