Theoretical Study of the Atomic Oxygen Chemisorption on the Si （100 ） Surface

The chemisorption of oxygen on normal and reconstructed Si（100） surfaces has been studied theo retically using ASED-MO and DV-X_α methods respectively. It is found that the dissociative absorption is preferable and, under low exposure of oxygen, the molecular adsorption may coexist with the atomic adsorption. Compunction results also show that the DV-X_α method is more accurate than the ASEDMO calculations.