Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain considerable amount of oxygen impurities affecting fuel properties. In this study we focus on reactivity of the energetically most stable (0 0 1) substrate of uranium nitride towards the atomic oxygen as one of initial stages for further UN oxidation. The basic properties of O atoms adsorbed on the UN(0 0 1) surface are simulated here combining the two first principles calculation methods based on the plane wave basis set and that of the localized orbitals.

Original languageEnglish
Pages (from-to)50-53
Number of pages4
JournalSurface Science
Volume603
Issue number1
DOIs
StatePublished - 1 Jan 2009

    Scopus subject areas

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

    Research areas

  • Chemisorption, Density functional calculations, Oxygen, Uranium nitride

ID: 43149481