The adsorption of silane on the Si(100)surface has been computationally investigated by means of first-principles density functional theory. We performed all optimizations using the ONIOM method. This method combined quantum mechanics with molecular mechanics. For our quantum mechanics part we used the B3LYP functional and the 6-31+G(d) and LANL2DZ basis set and we used the universal force field (UFF) for the molecular mechanics part. Our results show a strongly covalent adsorption of the silane on the silicon surface. These results agree with experimental data from the literature. We also performed an NBO analysis to look at the electronic structure of the silane on Si(100). The main interaction is due to a sigma bond between oxygen atom on the silane and the silicon surface.
Electronic Structure of Silane Adsorption on Si (100) Surface
Friday, October 28, 2011
Hall 1-2 (San Jose Convention Center)
Abstract: Electronic Structure of Silane Adsorption on Si (100) Surface