화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.98, No.35, 8600-8605, 1994
Geometry-Dependent Trends in the Scattering of Van-der-Waals Clusters from Crystal-Surfaces
Classical molecular dynamics simulations of collisions of van der Waals clusters with a rigid surface have been carried out. Several distinct initial geometries of cluster were employed; in particular, constrained configurations in linear and ring geometries were used, as well as a fully minimized (polyhedral) structure. Both atomic and molecular (diatomic) clusters were scattered. Our findings are that even at high collision energy a significant fraction of the constrained geometries survive the collision intact, or nearly so. This is, there is a measurable tendency for the survival to correlate inversely with the coordination number of the monomers in the cluster. There are also significant differences in the angular scattering distributions, with the contrained clusters tending to scatter nearer the specular angle. These findings, together with the energy-transfer data available from the molecular cluster scattering, suggest this technique could find experimental use in distinguishing between clusters of low and high coordination.