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

The reactions of an O(2) molecule with the neutral and positively charged Si(n)(n = 3-16) clusters are studied with first-principles calculations. Neutral Si(n)(n = 4,5,6,7,10,14) and charged Si(n) (+)(n = 4,5,6,7,13,15) clusters show higher inertness to O(2) 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 O(2) molecule. We find that the spin triplet-single conversion of O(2) molecule is always accompanied with O(2) dissociatively chemisorbed on the Si(n) clusters.