Binding sites, migration paths, and barriers for hydrogen on Si(111)-(7 × 7)

A. Vittadini, A. Selloni

Research output: Contribution to journalArticlepeer-review

80 Scopus citations


We present density functional calculations of the potential energy surface for the binding and diffusion of a hydrogen atom on a Si(111) adatom structure with two adatom and one rest-atom dangling bonds per unit cell, which we use to model the Si111-(7×7) surface. We find that hydrogen binding is stronger at rest-atom than at adatom sites by ∼0.2 eV, in good agreement with desorption experiments. This result together with a detailed analysis of H diffusion paths and barriers indicates that R→A→R jumps provide the mechanism of H diffusivity at low coverages. The computed barrier for these jumps agrees well with experiment.

Original languageEnglish (US)
Pages (from-to)4756-4759
Number of pages4
JournalPhysical review letters
Issue number26
StatePublished - 1995
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy


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