Theoretical study of water-induced oxidation reaction on a bare Si surface: H2O + Si(1 0 0)-(2 × 1)

Structures of the local minima and TSs are optimized for the water-attached Si(1 0 0) surface from the reactant via the metastable state M to two oxidation products: top-layer insertion T and back bond-insertion B. The surfaces are expressed with the cluster model, and the B3LYP/6-31+G∗ method is used for calculation.