Water on silicon (001): C defects and initial steps of surface oxidation

The recent literature has now firmly attributed the common C defect on the Si(001) surface to the dissociative adsorption of water. This work, by examining the dynamical properties of the C defect at elevated temperatures (≈450 K), establishes the missing mechanistic link between dissociative water adsorption and wet surface oxidation. Scanning tunneling microscopy and density functional theory in combination reveal in detail the various paths by which a water molecule breaks apart on the surface and inserts oxygen atoms into the surface.