First-principles studies on the reactions of O2 with silicon clusters

Abstract

The reactions of an O2 molecule with the neutral and positively charged Sin(n=3–16) clusters are studied with first-principles calculations. Neutral Sin(n=4,5,6,7,10,14) and charged Sin+(n=4,5,6,7,13,15) clusters show higher inertness to O2 molecule adsorption, which is in good agreement with experimental results. Both charge transfer and hybridizations between Si and O play an important role in the dissociative adsorption of O2 molecule. We find that the spin triplet-single conversion of O2 molecule is always accompanied with O2 dissociatively chemisorbed on the Sin clusters.