AB INITIO DYNAMICS OF SURFACE CHEMISTRY

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Abstract
▪ Abstract We review the young field of ab initio molecular dynamics applied to molecule-surface reactions. The techniques of ab initio molecular dynamics 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 dynamics that are currently unavailable from experimental studies and discuss current techniques and limitations. As an example of how different aspects of a problem can be tackled with state-of-the-art theoretical tools, we consider the well-studied case of H2desorption and adsorption from the Si(100)-2 × 1 surface.