Simulated reaction dynamics of F atoms on partially fluorinated Si(100) surfaces

Lawrence E. Carter, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


We have investigated the influence of translational excitation on the reactivity of atomic fluorine with the Si(100) surface via molecular dynamics simulations using a first-principles-derived interaction potential. Surface reactivity is contrasted for both clean and partially fluorinated surfaces with the results of previous simulations of F2 molecules impinging on Si(100) surfaces, indicating many similarities between the dynamics of F atoms and F2 molecules. Mechanisms for the reaction are proposed based on reactivity trends and scattered product energy and angular distributions, including evidence for the existence of a precursor-mediated adsorption pathway for low incident energy F atoms on partially fluorinated surfaces.

Original languageEnglish (US)
Pages (from-to)200-212
Number of pages13
JournalSurface Science
Issue number1-3
StatePublished - Jul 10 1996
Externally publishedYes

All Science Journal Classification (ASJC) codes

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


  • Atom-solid interactions
  • Fluorine
  • Low index single crystal surfaces
  • Models of surface chemical reactions
  • Molecular dynamics
  • Silicon
  • Single crystal surfaces
  • Solid-gas interfaces
  • Surface chemical reactions


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