Quantum chemistry based statistical mechanical model of hydrogen desorption from Si(100)-2-*1, Ge(100)-2*1, and SiGe alloy surfaces

Article Abstract:

The study presents a model for temperature programmed desorption (TPD) of hydrogen from the Si(100)-2*1, Ge(100)-2*1, and SiGe alloy surfaces. It concludes that although the TPD spectra simulated according to the preparing mechanism are consistent with the near-first-order kinetics observed experimentally on the Si(100)-2*1, Ge(100)-2*1 surfaces, hydrogen desorption via interdimer mechanisms results in peak temperatures more consistent with experiments.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Germanium, Quantum chemistry, Silicon alloys

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Effect of a methyl-protecting group on the adsorption of pyrrolidine on Si(100)-2 x 1

Article Abstract:

Placing a methyl-protecting group on a simple amine, pyrrolidine significantly raises the barrier for cleavage at the N atom and thus prevents its dissociative chemisorption to the Si(100)-2 x 1 surface. Initial adsorption occurs by barrierless formation of a dative bond between the nitrogen lone pair and the electrophilic atom of the Si dimer for both compounds.

Observations, Infrared spectroscopy, Adsorption, Methyl groups, Methyl group

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Reactions of nitriles at semiconductor surfaces

Article Abstract:

Density functional theory with cluster models is used to investigate the chemistry of nitrile compounds on the Si(100)-2 x 1 and Ge(100)-2 x 1 surfaces. The energetics for the surface reactions of acetonitrile, 2-propenenitrile, and 3-butenenitrile is calculated.

All Other Basic Organic Chemical Manufacturing, Industrial Organic Chemicals, Nitriles, Density functionals, Density functional theory

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