Chemisorption of Atomic Oxygen on Si(100): Self-Consistent Cluster and Slab Model Investigations
- 30 January 1984
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 52 (5) , 384-387
- https://doi.org/10.1103/physrevlett.52.384
Abstract
The dissociative chemisorption of oxygen on Si(100) is studied with use of an ab initio multiconfiguration self-consistent-field cluster approach and a self-consistent field pseudopotential slab simulation. The cluster calculations show, for the first time, that the dissociative adsorption of an oxygen molecule is exothermic by ∼ 3 eV thus providing strong support for atomic chemisorption. Furthermore, atomic oxygen in the first-layer bridging positions is found to be modestly more stable than in the on-top configuration; stable adsorption at both sites is possible.Keywords
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