Abstract
The chemisorption of water on the (100) surface of silicon has been studied by the MNDO method in the framework of the cluster approach. Molecular chemisorption occurs preferentially at bridge positions, whereas the dissociative process leads essentially to OH (at bridge position) and H (at on-top position) chemisorbed species. The dissociative chemisorption represents the best process from a thermodynamic point of view, but involves an activation energy. As a consequence molecular chemisorption could also be observed. The formation of dihydric phases has been also investigated but is energetically unfavourable.
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