Abstract
The interaction of H2 O and H2 S with the (100) surface of silicon has been studied by the MNDO method employing finite model clusters to simulate the substrate. Both molecular and dissociative processes have been investigated. Chemisorption of heavy atoms (isolated or belonging to molecular fragments) occurs preferentially at bridge positions, whereas chemisorption of hydrogen occurs preferentially at on-top positions. Dissociative chemisorption represents the best process from a thermodynamic point of view both for H2 O and H2 S, but involves not negligible potential energy barriers, so that also molecular chemisorption can be observed. The dissociative process leads essentially to OH and H chemisorbed species in the case of water, but to S and two hydrogen atoms (on the same silicon) in the case of H2 S.
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