New structural model for Si/SiO2 interfaces derived from spherosiloxane clusters:: Implications for Si 2p photoemission spectroscopy

In this Letter, we investigate the Si/SiO2 interface structure formed by the chemisorption of H8Si8O12 and other spherosiloxane clusters on Si(100). Using transition state calculations, we clearly demonstrate that the clusters do not bond to the Si(100) surface via single vertex attachment as proposed previously, but rather attach via Si-O bond cleavage. This alternative cracked cluster geometry allows us to predict the photoemission features of spherosiloxane clusters on Si(100) without invoking second nearest neighbor effects.