Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/808955

OpenURL Link
Title
Acetone on silicon (001): ambiphilic molecule meets ambiphilic surface
Author/Creator
Warschkow, Oliver;  Gao, Irene;  Schofield, Steven R.;  Belcher, Daniel R.;  Radny, Marian W.;  Saraireh, Sherin A.;  Smith, Phillip V.
Institution
The University of Newcastle. Faculty of Science & Information Technology, School of Mathematical and Physical Sciences
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.
Relation
Physical Chemistry Chemical Physics Vol. 11, Issue 15, p. 2747-2759
Publisher Link
http://dx.doi.org/10.1039/b815542a
Date
2009
Publisher
Royal Society of Chemistry
Keyword(s)
acetone;  silicon;  ambiphilic molecules;  density functional theory
Resource Type
journal article
Identifier
http://hdl.handle.net/1959.13/808955
Identifier
ISSN:1463-9076
Reviewed
Reviewed
44 Visitors 47 Hits 0 Downloads
Save/E-mail Citation
Citation Format
E-mail Address
Subject
"Physical Chemistry Chemical Physics"
 
OR