Scattering of fast N2 from Pd(111):: Orientational influences on the interaction dynamics

Classical trajectory studies of grazing incidence, N-2 scattering from Pd(111) surfaces in the keV rang are performed. We use an analytical six-dimensional potential energy surface based on ab initio density-functional-theory-calculations and experimental data to describe the molecule-surface interaction. The simulation results are in good agreement with experimental data (time-of-flight measurements) obtained for this system. Characteristical patterns in the phase space of molecular axis orientation and relative energy of the dissociation fragments after the scattering event are found, which fit well to the results from experimental studies of the similar N-2(+) - Cu(111) system.