Direct pathway for sticking/desorption of H2 on Si(100)

Peter Kratzer, Bjørk Hammer, Jens Kehlet Nørskov

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Abstract

The energetics of H2 interacting with the Si(100) surface is studied by means of ab initio total-energy calculations within the framework of density-functional theory. We find a direct desorption pathway from the monohydride phase that is compatible with experimental activation energies and demonstrate the importance of substrate relaxation for this process. Both the transition state configuration and the barrier height depend crucially on the degree of buckling of the Si dimers on the Si(100) surface. The adsorption barrier height on the clean surface is governed by the buckling via its influence on the surface electronic structure. We discuss the consequences of this coupling for adsorption experiments and the relation between adsorption and desorption.
Original languageEnglish
JournalPhysical Review B
Volume51
Issue number19
Pages (from-to)13432-13440
ISSN2469-9950
DOIs
Publication statusPublished - 1995

Bibliographical note

Copyright (1995) by the American Physical Society.

Keywords

  • EXCHANGE
  • KINETICS
  • PI-BONDED DIMERS
  • MONOHYDRIDE PHASE
  • HYDROGEN DESORPTION
  • DISSOCIATION
  • ENERGY
  • DYNAMICS
  • SURFACES
  • PSEUDOPOTENTIALS

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