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While the small sticking coefficient for molecular hydrogen on the Si(001)surface apparently requires a large energy barrier of adsorption, no suchbarrier is observed in desorption experiments. We have calculated thepotential-energy surface of an H_2 molecule in front of a Si(001) surface. Ifwe relax the Si substrate, we find an optimum desorption path with a low(\lesssim 0.3 eV) adsorption energy barrier. While molecules impinging on thesurface will mostly be reflected at the larger barrier of somefrozen-substrate, molecules adsorbed on the surface can desorb along thelow-barrier path.Comment: RevTex file, 11 pages, to appear in Phys. Rev. Lett., Vol. 74 (1995).  Figures are not included; to receive a copy of the figures please send your  address and FAX number to pehlke@FHI-Berlin.MPG.D

physical review letters

Theory of Adsorption and 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>/Si(001)

Theory of Adsorption and Desorption ofH2/Si(001)