Energy dissipation in the scattering of N and N2 off metal surfaces

L. MARTIN-GONDRE; M. ALDUCIN; G. A. BOCAN; R DÍEZ MUIÑO; JI JUARISTI

Newport

Conferencia; Gordon Research conference on Dynamics at Surfaces; 2011

p { margin-bottom: 0.08in; } We evaluate the contribution of surface temperature and electron-hole (e-h) pair excitations to the energy dissipation observed in the non-reactive scattering of N atoms at Ag(111) surfaces and N2 molecules at W(110) surfaces. Our calculations are based on potential energy surfaces accounting for the full dimensionality of the problem and built from density functional theory data. The non-reactive probabilities are derived from classical dynamics using a conventional Monte Carlo sampling of all possible initial conditions. In order to incorporate the two dissipation mechanisms in the classical dynamics simulations, we use a Generalized Langevin Oscillation model and include the effect of e-h pair excitations through a friction force.