Reactive molecular dynamic simulations of early stage of wet oxidation of Si (001) surface

What is it about?

the reactive MD simulation method is employed to understand the atomic scale behaviors of the early stage of wet oxidation of Si (oxidation by water molecules).

Featured Image

Why is it important?

this works use reactive force field which can describe charge transfer, bond forming and breaking which are important in oxidation process. The simulation results were in good agreement with the previous experimental and ab initio calculation studies: dissociative adsorption of water dominates to form Si-H and Si-OH surface bonds, which is followed by the dissociation of the hydroxyl into hydrogen and oxygen, and the oxygen reacted with Si at the back bonds of the Si dimer. The present simulations further suggested that the hydrogen reaction with Si enhances the dissociation of water. The most noteworthy suggestion from the present simulation is that the oxidation of Si could be enhanced by the repulsive interaction between water and its fragments.