Scattering of Nitrogen Atoms off Ag(111) Surfaces: A Theoretical Study

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

JOURNAL OF PHYSICAL CHEMISTRY C

AMER CHEMICAL SOC

Lugar: Washington; Año: 2013 vol. 117 p. 9779 - 9790

1932-7447

The study of the reflection of N atoms on a Ag(111) surface is performed by means of classical molecular dynamics and using an accurate three-dimensional potential energy surface, built from density functional theory calculations. The influence of energy loss channels is analyzed by including phonon and electron−hole pair excitations in the simulations. Our calculations show good agreement with recent experimental results. The broadness of the experimental angular distributions is due to the corrugation of the potential energy surface and is well reproduced by our model. Regarding the energy loss distributions, we show that the simulation of an effusive beam coupled to phonon excitations is required to obtain satisfactory results. This is due to dynamic effects that make the reflection process very dependent on the initial energy of N atoms.