Scattering of fast N-2 from Pd(111): A classical trajectory study

Abstract

Molecular nitrogen is well known for its chemical inactivity. Experimental results for grazing incidence N-2 scattering from Pd(111) surfaces in the keV range also reveal negligible influences of electronical processes on molecular fragmentation. Therefore, we carry out gn appropriate classical treatment of this system. The N-2-Pd(111) interaction is mediated by an analytical six-dimensional potential energy surface, based on ab initio density-functional-theory calculations and-empirical data. The molecule-surface interaction seems to be strongly influenced by the azimuthal direction of incidence as well as the molecular axis orientation. Particularly, the fragmentation is found to be mainly due to vibrational excitation for highly indexed azimuthal directions, whereas for incidence along lowly indexed directions rotational excitation is more important. (C) 1997 American Institute of Physics.