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Dissociative adsorption of borane on the Si(100) surface has been investigated with nonlocal density functional theory and a cluster model of the surface. The calculations predict that a Si−B bond is formed via a nucleophilic attack on boron, leaving BH2 and H fragments bound to the surface. The calculated reaction energy is −43.0 kcal/mol, and the reaction is unactivated. Comparisons and contrasts to calculated mechanisms of other adsorption reactions on the Si(100) surface are drawn.
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Konečný et al. (1997) studied this question.
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