Calculations of scattering of N_2 molecules from Ru(0001)

摘要

As a part of an extensive study by the Odense group of N_2 interactions with the Ru(0001) surface Mortensen et al.have reported detailed measurements for state resolved inelastic scattering.This system is of current interest in debates concerning the applicability of the Born-Oppenheimer approximation in the interaction of molecules with metal surfaces.Calculations of N_2 dissociation based on density functional theory predict very efficient energy loss to electronic excitations in Ru(0001),while classical trajectory calculations indicate that multidimensional effects associated with translational and rotational motions are much more important than nonadiabatic effects.