title: Transition structure at the Si(100)-SiO2 interface.
abstract: We characterize the transition structure at the Si(100)-SiO2 interface by addressing the inverse ion-scattering problem. We achieve sensitivity to Si displacements at the interface by carrying out ion-scattering measurements in the channeling geometry for varying ion energies. To interpret our experimental results, we generate realistic atomic-scale models using a first-principles approach and carry out ion-scattering simulations based on classical interatomic potentials. Silicon displacements larger than 0.09 A are found to propagate for three layers into the Si substrate, ruling out a transition structure with regularly ordered O bridges, as recently proposed.
authors.affiliation: Institut de Théorie des Phénomènes Physiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.
authors.forename: Angelo
authors.initials: A
authors.lastname: Bongiorno
authors.forename: Alfredo
authors.initials: A
authors.lastname: Pasquarello
authors.forename: Mark S
authors.initials: MS
authors.lastname: Hybertsen
authors.forename: L C
authors.initials: LC
authors.lastname: Feldman