Ab initio molecular dynamics study of the desorption of D₂ from Si(100)

1996/09/30 by Axel Gross, Axel Groß, Michel Bockstedte +1 · 2 citations
Engineering · Materials Science · Physics and Astronomy · #Electron and X-Ray Spectroscopy Techniques #Ion-surface interactions and analysis #Semiconductor materials and devices #cond-mat.mtrl-sci #mtrl-th

paper · pdf · doi:10.1103/physrevlett.79.701

5 pages, 3 figures, subm. to Phys. Rev. Lett

arxiv created 1997/03/05 · openalex publication_date 1997/07/28 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/01

Abstract

Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the various D₂ and silicon degrees of freedom during the desorption process. The calculations show that a considerable part of the potential energy at the transition state to desorption is transferred to the silicon lattice. The deuterium molecules leave the surface vibrationally hot and rotationally cold, in agreement with thermal desorption experiments; the mean kinetic energy, however, is larger than found in a laser-induced desorption experiment. We discuss possible reasons for this discrepancy.

Citations

• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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