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

(Received 26 April 2011; published 28 February 2012; publisher error corrected 29 February 2012) 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 N2 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.