Acetone on silicon (001): ambiphilic molecule meets ambiphilic surface.
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.
Warschkow
Oliver
O
Centre for Quantum Computer Technology, School of Physics, The University of Sydney, Sydney, NSW 2006, Australia.
Gao
Irene
I
Schofield
Steven R
SR
Belcher
Daniel R
DR
Radny
Marian W
MW
Saraireh
Sherin A
SA
Smith
Phillip V
PV