Adsorption of triplet O(2) on Si(100): the crucial step in the initial oxidation of a silicon surface.

ABSTRACT

It has long been understood that a precursor mediated chemisorption is a significant part of the dynamics for the adsorption of O(2) on Si(100), which is a much studied model system of surface reaction with considerable technological relevance. However, theoretical studies on the interaction between O(2) and Si(100) have been focused on the excited singlet state of O2 and unable to explain the observations in surface scattering experiments. We demonstrate by first principles calculations that such a focus is misplaced. In reality, triplet O(2) can also react with Si(100), after overcoming small barriers, and its reaction paths provide a full account for experiments. Our results highlight the important role played by triplet O(2) in surface oxidation.