Theory of Reactive Adsorption on Si(100)

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Abstract
Density functional calculations on cluster models of Si(100)-2xl have been used to predict reaction mechanisms and energetics for several reactive adsorption processes. Dissociative adsorption of H2, H20, BH3, and SiH4 will be described and compared to available experimental data. Based on these examples, a qualitative theory of mechanisms for dissociative adsorption of hydrides on silicon surfaces will be proposed. These reactions can largely be understood in terms of the electron density distributions in the molecule and surface dimer. On a buckled dimer, there are both electron-rich and electron-deficient sites, which have different chemical interactions with adsorbates. The role of this difference is illustrated in a novel surface Diels-Alder reaction, for which symmetric addition to an unbuckled surface dimer is allowed by orbital symmetry. This reaction creates new reactive surface sites that may be useful for subsequent chemical surface modification.