Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/808955
- Acetone on silicon (001): ambiphilic molecule meets ambiphilic surface
Schofield, Steven R.;
Belcher, Daniel R.;
Radny, Marian W.;
Saraireh, Sherin A.;
Smith, Phillip V.
- The University of Newcastle. Faculty of Science & Information Technology, School of Mathematical and Physical Sciences
- 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.
- Physical Chemistry Chemical Physics Vol. 11, Issue 15, p. 2747-2759
- Publisher Link
- Royal Society of Chemistry
density functional theory
- Resource Type
- journal article