Theoretical study of silicon (100) oxidation by water

The use of different level of complexity in theoretical chemistry allows to discuss the validity of the models of the reconstruction of the Si(100) surface and to create models of suboxides. Our ab-initio periodic Hartree-Fock study is in favour of a symmetric reconstrustion associated with an anti-ferromagnetic 2x2 arrangement of the spins of the dangling bonds. The assymetric reconstruction is isoenergetic. The use of a large cluster model treated at the semi-empirical levels AM1 & PM3 allows us to render the constraints of the surface. The important relaxation founded in this study is the combination of a vertical translation and a rotation. The network, the valency of the species can modify the kinetic of the relaxation. The first oxidation site is the dimer bond. the silicon atoms are then oxidated one by one.

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Source https://theses.hal.science/tel-00093764
Author Favaro, Laurent
Maintainer CCSD
Last Updated May 7, 2026, 05:32 (UTC)
Created May 7, 2026, 05:32 (UTC)
Identifier tel-00093764
Language fr
Rights https://about.hal.science/hal-authorisation-v1/
contributor Laboratoire de chimie théorique (LCT) ; Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)
creator Favaro, Laurent
date 2003-10-08T00:00:00
harvest_object_id e0610654-366f-4b12-9f20-3ab092914457
harvest_source_id 3374d638-d20b-4672-ba96-a23232d55657
harvest_source_title test moissonnage SELUNE
metadata_modified 2025-08-12T00:00:00
set_spec type:THESE