First principles calculations of oxygen adsorption on the UN (001) surface

Details First principles calculations of oxygen adsorption on the UN (001) surface First principles calculations of oxygen adsorption on the UN (001) surface

2010-08-31

arxiv.org/abs/1008.5321v1

Surface Science 603 (2009) 50-53

Physics

Condensed Matter

Materials Science

9 pages

Scientific paper

10.1016/j.susc.2008.10.019

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. The basic properties of O atoms adsorbed on the UN(001) surface are simulated here combining the two first principles calculation methods based on the plane wave basis set and that of the localized atomic orbitals.

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