Energetics of atomic hydrogen diffusion on Si(100)

A. Vittadini, A. Selloni, M. Casarin

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66 Scopus citations


We present first principles calculations of the potential energy surface for the diffusion of a single hydrogen atom on Si(100)2 × 1. Surface relaxation is found to be very important for the energetics of diffusion. A strong anisotropy is predicted for hydrogen motion: H should diffuse mainly along dimer rows, where activation energies are ~ 1.3 eV, while the barrier for row-to-row hopping is ~ 0.5 eV higher. Our results indicate that diffusion can be considered a fast process compared to H2 recombinative desorption.

Original languageEnglish (US)
Pages (from-to)L625-L630
JournalSurface Science
Issue number3
StatePublished - Jun 1 1993
Externally publishedYes

All Science Journal Classification (ASJC) codes

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


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