PERIODIC HARTREE–FOCK CALCULATION OF THE OXIDATION OF Si(111)

Philippe Sonnet, Louise Stauffer and Christian Minot
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Philippe Sonnet: Laboratoire de Physique et de Spectroscopie Electronique, UPRES.A 7014 CNRS, Faculté des Sciences et Techniques, 4 rue des frères Lumière, 68093 Mulhouse Cedex, France
Louise Stauffer: Laboratoire de Physique et de Spectroscopie Electronique, UPRES.A 7014 CNRS, Faculté des Sciences et Techniques, 4 rue des frères Lumière, 68093 Mulhouse Cedex, France
Christian Minot: Laboratoire de Chimie Théorique, UMR 7616 CNRS, Université P. et M. Curie, Case courrier 137, Tour 23-22 p114, 4 Place Jussieu Paris 75252 Cedex 05, France

Surface Review and Letters (SRL), 1999, vol. 06, issue 06, 1031-1036

Abstract: We present Hartree–Fock calculations of the adsorption of oxygen on a Si(111)-(2×2) surface, which models the Si(111)-(7×7) structure, including its two main sites (adatom and rest atom sites). In the most stable configurations, molecules dissociate leading to atomic oxygen bridging the adatom backbonds. The molecular adsorption is less favorable. The dioxygen, however, is a local minimum of the potential surface in two cases: (i) in the "grif" geometry; (ii) bridging between a rest atom and an adatom. It then represents a possible precursor for the early stage of oxidation. The presence of an oxygen atom already adsorbed on the surface enhances the heat of adsorption of other oxygen (atomic or molecular) on the same site.

Date: 1999
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DOI: 10.1142/S0218625X99001116

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