Abstract
Density functional calculations for both periodic slabs and different size cluster models of the hydrogen-terminated (100) surface of silicon are used to study a new configuration, formed by a silylene center interacting with vicinal silicon dihydrides through nonconventional hydrogen bonds. A comparison between slab-model and cluster-model approaches to modeling surface silylene defect formation processes is presented. The cluster models are used to analyze the structure and bonding of the silylene with a Lewis acid and base, showing the Zwitterionic nature of the defect. The silylene is also demonstrated to behave as a strong Brønsted acid. The stabilization of the silylene defect via interaction with species unavoidably present in the HF(aq)-etching solution is investigated. Finally, the negative chemical shift observed by X-ray photoelectron spectroscopy in the HF(aq)-etched (100) Si surface is attributed to the occurrence of silylene defect.
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