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The energetics of H$_2$ interacting with the Si(100) surface is studied bymeans of {\em ab initio} total energy calculations within the framework ofdensity functional theory. We find a direct desorption pathway from themono-hydride phase which is compatible with experimental activation energiesand demonstrate the importance of substrate relaxation for this process. Boththe transition state configuration and barrier height depend crucially on thedegree of buckling of the Si dimers on the Si(100) surface. The adsorptionbarrier height on the clean surface is governed by the buckling via itsinfluence on the surface electronic structure. We discuss the consequences ofthis coupling for adsorption experiments and the relation between adsorptionand desorption.Comment: 18 pages + 8 figure

physical review. b, condensed matter

Direct pathway for sticking/desorption of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>on Si(100)

Direct pathway for sticking/desorption ofH2on Si(100)