30 citations · 57 across the 3 of their papers we have counts for
3 papers
Chemisorption of a molecular oxygen on the UN (001) surface: ab initio calculations
Yuri F. Zhukovskii, Dmitry Bocharov, Eugene A. Kotomin
The results of DFT GGA calculations on oxygen molecules adsorbed upon the (001) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O2 molecules or…
First principles calculations of oxygen adsorption on the UN (001) surface
Yuri F. Zhukovskii, Dmitry Bocharov, Eugene Kotomin +2
Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air compone…
First-principles modeling of oxygen interaction with SrTiO3(001) surface: Comparative density-functional LCAO and plane-wave study
Vitaly Alexandrov, Sergei Piskunov, Yuri F. Zhukovskii +2
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study th…