Ab initio study of adsorption and decomposition of NH3 on Si(100)-(2x1)

Article Abstract:

A detailed investigation of the adsorption and dissociation of NH3 on the Si(100)-(2x1) surface using one-dimer and three-dimer cluster models is presented. The reaction path was found to involve two steps.

Thin films, Dissociation, Silicon nitride, Dissociation reactions, Silicon nitrides

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Quantum chemical study of zirconium oxide deposition on the Si(100)-(2*1) surface

Article Abstract:

Zirconium oxide (ZrO2) deposition on the Si (100)-(2*1) surface is investigated using density functional theory (DFT). Upon adsorption, ZrCl4 is shown to dissociate into ZrCl3 (a) and Cl (a) with an activation barrier that is below the entrance channel.

Industrial sand, Silica & Silica Sand, Industrial Sand Mining, Methods, Usage, Silica, Density functionals, Density functional theory, Zirconium oxide, Properties, Chemical properties, Silicon dioxide

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Cycloaddition of cyclopentadiene and dicyclopentadiene on Si(100)-2x1: comparison of monomer and dimer adsorption

Article Abstract:

Polarized multiple internal reflection Fourier transform infrared spectroscopy combined with ad initio quantum chemistry calculations were used to examine the adsorption of cyclopentadiene and its dimer, dicyclopentadiene, on Si(100)-2x1 surface. Cyclopentadiene was found to chemisorb at room temperature via a (4 + 2) cycloaddition, while dicyclopentadiene adsorbs intact via a (2 + 2) reaction. Results also showed that dicyclopentadiene does not undergo a surface-catalyzed retro-Diels-Alder reaction during chemisorption.

Cyclic compounds, Ring formation (Chemistry), Cyclization (Chemistry)

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