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- W2017200311 abstract "Reaction pathways of the β-diketones acetylacetone and dipivaloylmethane on Si(100)-2 × 1 are analyzed using density functional theory calculations and compared with experimental data. Of the multiple pathways available to the molecules, hydroxyl dissociation via a 1,7 H-shift mechanism is determined to be the dominant adsorption pathway. Several other pathways including [2 + 4] addition, [2 + 2] C═O intradimer addition, [2 + 2] C═O intradimer addition with OH dissociation on an adjacent dimer, [2 + 2] C═C intradimer addition, and “ene” addition are also found to be barrierless with respect to the entrance channel, and have small barriers relative to an adsorption precursor intermediate. Pathways involving 1,3 and 1,2 intramolecular H-shifts are found to be highly activated and are expected to be inaccessible at room temperature. Several product interconversions are considered as well. The results are compared with experiment and provide insight to the competitive adsorption pathways for multifunctional molecules on silicon." @default.
- W2017200311 created "2016-06-24" @default.
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- W2017200311 date "2009-03-18" @default.
- W2017200311 modified "2023-09-23" @default.
- W2017200311 title "β-Diketones As a Model for the Adsorption of Multifunctional Molecules on Si(100)-2 × 1" @default.
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- W2017200311 doi "https://doi.org/10.1021/jp808311r" @default.
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