AB-INITIO DYNAMICS OF SURFACE-CHEMISTRY

We review the young field of ab initio molecular dynamics applied to m olecule-surface reactions. The techniques of ab initio molecular dynam ics include methods that use an analytic potential energy function fit to ab initio data and those that are fully ab initio. In this review, we focus on the insights provided by ab initio-based molecular dynami cs that are currently unavailable from experimental studies and discus s current techniques and limitations. As an example of how different a spects of a problem can be tackled with state-of-the-art theoretical t ools, we consider the well-studied case of H-2 desorption and adsorpti on from the Si(100)-2 x 1 surface.