Acetone on silicon (001): ambiphilic molecule meets ambiphilic surface

Title: Acetone on silicon (001): ambiphilic molecule meets ambiphilic surface
Creator: Warschkow, Oliver; Gao, Irene; Schofield, Steven R.; Belcher, Daniel R.; Radny, Marian W.; Saraireh, Sherin A.; Smith, Phillip V.
Relation: Physical Chemistry Chemical Physics Vol. 11, Issue 15, p. 2747-2759
Publisher Link: http://dx.doi.org/10.1039/b815542a
Publisher: Royal Society of Chemistry
Resource Type: journal article
Date: 2009
Description: Using density functional theory, we report detailed reaction path calculations for the reaction of acetone with the silicon (001) surface. We identify the key reaction intermediates of dissociative adsorption and the transition states between them. This resolves the identity of the one-dimer intermediate observed in STM experiments and its role in the formation of several two-dimer-wide end products of dissociation. Key to the understanding of the dissociation mechanism is the ambiphilic character of the two reactants, that is the simultaneous expression of electrophilic and nucleophilic reactivities in both the surface and the acetone molecule.
Subject: acetone; silicon; ambiphilic molecules; density functional theory
Identifier: uon:7791
Identifier: http://hdl.handle.net/1959.13/808955
Identifier: ISSN:1463-9076
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