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

Oliver Warschkow, Irene Gao, Steven R. Schofield, Daniel R. Belcher, Marian W. Radny, Sherin A. Saraireh, Phillip V. Smith
2009 Physical Chemistry, Chemical Physics - PCCP  
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
more » ... e ambiphilic character of the two reactants, that is the simultaneous expression of electrophilic and nucleophilic reactivities in both the surface and the acetone molecule.
doi:10.1039/b815542a pmid:19421533 fatcat:m4gg36vv6vfxlm6hcyk7vqnkri