Theoretical study of non-reactive scattering of N atoms off Ag(111) surfaces

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

San Sebastián

Conferencia; Passion for knowledge; 2010

Donostia International Physics Center

         During the last years, experimental progress has improved our understanding of gas-surfaceinteractions. In spite of this progress, it is still difficult to extract a full description of the dynamicalprocesses from experimental results. On the other hand, the theoretical studies make it possible toanalyze the dynamics of a wide range of processes, helping to the understanding of experimental data.         In this work, we investigate the non-reactive scattering of N atoms off Ag(111) surfaces. Ourcalculations rely on an accurate potential energy surface based on density functional theory (DFT)calculations. Interpolation of the DFT data is performed using the corrugation reducing procedure [1].Dynamics is studied using a Monte Carlo sampling and classical trajectories. In particular, this studyfocuses on the angular and energy distributions of the scattered hyperthermal N atoms. Energydissipation to the metallic surface through phonons is taken into account with the GeneralizedLangevin Oscillator model. Electron-hole pairs excitations are also included using a local frictioncoefficient [2]. Our theoretical results are in reasonable agreement with recent experimental data [3].A detailed analysis of the dynamics is showed and the role of both energy dissipation channels is alsopointed out.