Energy dissipation in the reactive and non-reactive dynamics of N atoms on metallic surfaces

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

Marseille

Encuentro; 13e Rencontre des Chemistes Theoriciens Francophones; 2012

RCTF

In this work, we investigate the scattering of N atoms on Ag(111) surfaces. Ourcalculations rely on an accurate potential energy surface based on densityfunctional theory (DFT) calculations. Interpolation of the DFT data is performedusing the corrugation reducing procedure. Dynamics is studied using a MonteCarlo sampling and classical trajectories. In particular, this study focuses on therole played by electron and phonon excitations in the reflection and adsorptionprocesses. Energy dissipation to the metallic surface through phonons is takeninto account with the Generalized Langevin Oscillator model. Electron-hole pairsexcitations are also included using a local friction coefficient. Regarding thereflection process, our theoretical results are in reasonable agreement with recentexperimental data. We show that phonon excitation is responsible for the energyloss observed experimentally whereas electron-hole pair excitations represent aminor contribution. Nevertheless, a detailed study of the adsorption mechanismpoints out that the combination of electronic and phonon excitations is necessaryto properly describe the full dynamics of this elementary reactive process.