Issue 15, 2009

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

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

Article information

Article type
Paper
Submitted
05 Sep 2008
Accepted
27 Jan 2009
First published
25 Feb 2009

Phys. Chem. Chem. Phys., 2009,11, 2747-2759

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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