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

摘要

Fabrication, handling and disposal of nuclear fuel materials requirecomprehensive knowledge of their surface morphology and reactivity. Due tounavoidable contact with air components (even at low partial pressures), UNsamples contain considerable amount of oxygen impurities affecting fuelproperties. The basic properties of O atoms adsorbed on the UN(001) surface aresimulated here combining the two first principles calculation methods based onthe plane wave basis set and that of the localized atomic orbitals.