Quantum diffusion of hydrogen and deuterium on nickel (100)

Roi Baer, Yehuda Zeiri, Ronnie Kosloff

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

The diffusion constants of hydrogen and deuterium at low temperature are calculated using the surrogate Hamiltonian method and an embedded atom potential. A comparison with previous experimental and theoretical results is made. A crossover to temperature-independent tunneling occurs at 69 K for hydrogen and at 46 K for deuterium. An inverse isotope effect at intermediate temperatures is found, consistent with experiment. Deviations are found at low temperature where a large isotope effect is calculated.

Original languageEnglish
Pages (from-to)L783-L788
JournalSurface Science
Volume411
Issue number1-2
DOIs
StatePublished - 11 Aug 1998
Externally publishedYes

Keywords

  • Ab initio quantum chemical methods and calculations
  • Computer simulations
  • Construction and use of effective interatomic interactions
  • Diffusion and migration
  • Hydrogen
  • Low index single crystal surfaces
  • Nickel
  • Single crystal surfaces

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