most citedChemisorption of a molecular oxygen on the UN (001) surface: ab initio calculations

30 citations · 57 across the 3 of their papers we have counts for

collaborators

3 papers

cond-mat.mtrl-sci2012

Electronic structure of cubic ScF from first-principles calculations

P. Zhgun, D. Bocharov, S. Piskunov +2

The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF) perovskite. Using modified hybrid exchange-…

cond-mat.mtrl-sci2010★ 30 cited

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…

cond-mat.mtrl-sci2010★ 27 cited

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…