Energetics of atomic hydrogen diffusion on Si(100)

A. Vittadini, Annabella Selloni, M. Casarin

Research output: Contribution to journalArticle

66 Scopus citations

Abstract

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)
JournalSurface Science
Volume289
Issue number3
DOIs
StatePublished - Jun 1 1993
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Condensed Matter Physics
  • Surfaces and Interfaces

Fingerprint Dive into the research topics of 'Energetics of atomic hydrogen diffusion on Si(100)'. Together they form a unique fingerprint.

  • Cite this