Infrared and density-functional-theory study of spherosiloxane-based model silicon/silicon oxide interfaces

Nonlocal density functional theory (NL-DFT) (B3-LYP, 6-31 (formula presented)) has been employed to calculate infrared frequencies and intensities for five structural models of (formula presented) on (formula presented) These calculations are compared to experimental results from reflection-absorption infrared spectroscopy (RAIRS). Three single-vertex models have been examined where (formula presented) (formula presented) and a nine-atom silicon slab have been used to model the silicon surface. Two double-vertex models have also been studied which represent a cluster bridging two dimer rows and an edge-activated cluster across a dimer row, respectively. This RAIRS/NL-DFT investigation supports a single-vertex bonding model for (formula presented) chemisorbed to (formula presented) This structure implies a radical-based mechanism for the reaction at the surface.