1995/03/29 by Peter Kratzer, P. Kratzer, B. Hammer +3 · 1 citation
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #GaN-based semiconductor devices and materials #Graphene research and applications #cond-mat.mtrl-sci #mtrl-th
paper · pdf · doi:10.1103/physrevb.51.13432
18 pages + 8 figures
arxiv created 1995/03/29 · openalex publication_date 1995/05/15 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
The energetics of H2 interacting with the Si(100) surface is studied by means of ab initio total-energy calculations within the framework of density-functional theory. We find a direct desorption pathway from the monohydride phase that is compatible with experimental activation energies and demonstrate the importance of substrate relaxation for this process. Both the transition state configuration and the barrier height depend crucially on the degree of buckling of the Si dimers on the Si(100) surface. The adsorption barrier height on the clean surface is governed by the buckling via its influence on the surface electronic structure. We discuss the consequences of this coupling for adsorption experiments and the relation between adsorption and desorption.