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Quantum Systems in Chemistry and Physics Volume 2 pp 149–168Cite as

Reactivity at Silicon Surfaces Si(100) 2×2 and Si(111) 7×7

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Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 2/3))

Abstract

The silicon surfaces formally result from the cleavage of covalent bonds that generate uncoupled orbitals localised on the surface atoms (Dangling Bonds). The surfaces reconstruct to decrease the number of DBs. The two most studied silicon surfaces are Si(100) and Si(111). The former one dimerises; the lowest state is antiferromagnetic; buckling is not favorable on perfect surfaces and should only appear close to defects and terraces. Dioxygen is adsorbed on the dimers leading to structures that are reminiscent of peroxo compounds; the dissociation of O2 on the surface is exothermic but requires very high activation barriers; at saturation, the atomic adsorption removes the dimerisation.

The Si(111) surface reconstructs by dimerisation and capping. The unit cell for the reconstructed Si(111) 7×7 contains 49 atoms per layer implying for a reasonable model to consider at least 249 atoms. 19 DBs remain that can be classified into 7 sets (12 adatoms A, A′, B and B′, 6 restatoms R and R′ and one corner atom). They are characterised by crystal orbitals of different energies. Some of them are occupied and other are vacant. This monitors the adsorption of atoms. The H adsorption, controlled by an electron count, starts by 5 first adsorptions on the most stable adatom levels and continues by pairs implying two different sites (an adatom and a restatom). We have studied the adsorption of several atoms: Ge, Cs, Pb and molecules: H2O and NH3. Each of them corresponds to a new mode (switch of the adsorbed atom with the atoms below for Ge, adsorption on threefold positions for Cs, a tendency to clustering and collective migration within a half cell for Pb, dissociation with a radicalar mechanism for H2O); these modes are analysed and compared with experiment. We finally present preliminary results on O2/Si(111) 7×7 in order to study the influence of a preadsorbed atomic oxygen on the adsorption of molecular oxygen. For this study, we combine several modelisations: cluster models, periodic ab-initio calculations on a simplified slab and EHT on the fully reconstructed slab.

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Authors and Affiliations

  1. Laboratoire de Chimie Théorique, UMR 7616 CNRS, Université P. et M. Curie, B.P. 137, Tour 23-22, 4 place Jussieu, 75252, Paris Cedex 05, France

    Alexis Markovits & Christian Minot

  2. Laboratoire de Physique et de Spectroscopie Electronique, UPRESA 7014 CNRS, Faculté des Sciences et Techniques, 4 rue des Frères Lumière, 68093, Mulhouse Cedex, France

    Philippe Sonnet & Louise Stauffer

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  1. Alexis Markovits
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Editors and Affiliations

  1. Estación Experimental del Zaidín (C.S.I.C.), Granada, Spain

    Alfonso Hernández-Laguna

  2. Laboratoire de Chimie Physique (C.N.R.S.), Paris, France

    Jean Maruani

  3. Universita di Pisa, Pisa, Italy

    Roy McWeeny

  4. Rutherford Appleton Laboratory, Oxfordshire, UK

    Stephen Wilson

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© 2000 Kluwer Academic Publishers

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Markovits, A., Sonnet, P., Stauffer, L., Minot, C. (2000). Reactivity at Silicon Surfaces Si(100) 2×2 and Si(111) 7×7. In: Hernández-Laguna, A., Maruani, J., McWeeny, R., Wilson, S. (eds) Quantum Systems in Chemistry and Physics Volume 2. Progress in Theoretical Chemistry and Physics, vol 2/3. Springer, Dordrecht. https://doi.org/10.1007/0-306-48145-6_9

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  • DOI: https://doi.org/10.1007/0-306-48145-6_9

  • Publisher Name: Springer, Dordrecht

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