First principles calculations of oxygen adsorption on the UN (001) surface
arXiv:1008.5321 · doi:10.1016/j.susc.2008.10.019
Abstract
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.
arXiv comment9 pages
References in corpus (1)
Cited by in corpus (5)
- Itinerant Nature of U 5f States in Uranium Mononitride UN Revealed by Angle Resolved Photoelectron Spectroscopy
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- Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride
- Chemisorption of a molecular oxygen on the UN (001) surface: ab initio calculations