Ab initio molecular dynamics of H2 desorption from Si(100)-2 × 1

Antônio J.R. Da Silva, Michelle R. Radeke, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

27 Scopus citations


We present the first ab initio molecular dynamics (AIMD) trajectories of two competing mechanisms proposed for H2 desorption from Si(100)-2 × 1. We show that silicon dihydride species are the most likely desorption precursors and that surface corrugation is responsible for focusing desorbing trajectories, based on comparisons with experimental dynamical data. The equal roles played by the transition state (TS) structure and post-detachment dynamics is emphasized.

Original languageEnglish (US)
Pages (from-to)L628-L635
JournalSurface Science
Issue number2-3
StatePublished - Jun 10 1997
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry


  • Ab initio quantum chemical methods and calculations
  • Hydrogen
  • Models of surface chemical reactions
  • Molecular dynamics
  • Silicon


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