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Issue 15, 2009
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Acetone on silicon (001): ambiphilic molecule meets ambiphilic surface

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Abstract

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.

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

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Publication details

The article was received on 05 Sep 2008, accepted on 27 Jan 2009 and first published on 25 Feb 2009


Article type: Paper
DOI: 10.1039/B815542A
Citation: Phys. Chem. Chem. Phys., 2009,11, 2747-2759
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    Acetone on silicon (001): ambiphilic molecule meets ambiphilic surface

    O. Warschkow, I. Gao, S. R. Schofield, D. R. Belcher, M. W. Radny, S. A. Saraireh and P. V. Smith, Phys. Chem. Chem. Phys., 2009, 11, 2747
    DOI: 10.1039/B815542A

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