Standard

First principles calculations of oxygen adsorption on the UN(0 0 1) surface. / Zhukovskii, Yu F.; Bocharov, D.; Kotomin, E. A.; Evarestov, R. A.; Bandura, A. V.

In: Surface Science, Vol. 603, No. 1, 01.01.2009, p. 50-53.

Research output: Contribution to journal › Article › peer-review

Harvard

Zhukovskii, YF, Bocharov, D, Kotomin, EA, Evarestov, RA & Bandura, AV 2009, 'First principles calculations of oxygen adsorption on the UN(0 0 1) surface', Surface Science, vol. 603, no. 1, pp. 50-53. https://doi.org/10.1016/j.susc.2008.10.019

APA

Zhukovskii, Y. F., Bocharov, D., Kotomin, E. A., Evarestov, R. A., & Bandura, A. V. (2009). First principles calculations of oxygen adsorption on the UN(0 0 1) surface. Surface Science, 603(1), 50-53. https://doi.org/10.1016/j.susc.2008.10.019

Vancouver

Zhukovskii YF, Bocharov D, Kotomin EA, Evarestov RA, Bandura AV. First principles calculations of oxygen adsorption on the UN(0 0 1) surface. Surface Science. 2009 Jan 1;603(1):50-53. https://doi.org/10.1016/j.susc.2008.10.019

Author

Zhukovskii, Yu F. ; Bocharov, D. ; Kotomin, E. A. ; Evarestov, R. A. ; Bandura, A. V. / First principles calculations of oxygen adsorption on the UN(0 0 1) surface. In: Surface Science. 2009 ; Vol. 603, No. 1. pp. 50-53.

BibTeX

@article{63ecd3a1b07a4ba49ba1014c11d15da5,
title = "First principles calculations of oxygen adsorption on the UN(0 0 1) surface",
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. In this study we focus on reactivity of the energetically most stable (0 0 1) substrate of uranium nitride towards the atomic oxygen as one of initial stages for further UN oxidation. The basic properties of O atoms adsorbed on the UN(0 0 1) surface are simulated here combining the two first principles calculation methods based on the plane wave basis set and that of the localized orbitals.",
keywords = "Chemisorption, Density functional calculations, Oxygen, Uranium nitride",
author = "Zhukovskii, {Yu F.} and D. Bocharov and Kotomin, {E. A.} and Evarestov, {R. A.} and Bandura, {A. V.}",
year = "2009",
month = jan,
day = "1",
doi = "10.1016/j.susc.2008.10.019",
language = "English",
volume = "603",
pages = "50--53",
journal = "Surface Science",
issn = "0039-6028",
publisher = "Elsevier",
number = "1",

}

RIS

TY - JOUR

T1 - First principles calculations of oxygen adsorption on the UN(0 0 1) surface

AU - Zhukovskii, Yu F.

AU - Bocharov, D.

AU - Kotomin, E. A.

AU - Evarestov, R. A.

AU - Bandura, A. V.

PY - 2009/1/1

Y1 - 2009/1/1

N2 - 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. In this study we focus on reactivity of the energetically most stable (0 0 1) substrate of uranium nitride towards the atomic oxygen as one of initial stages for further UN oxidation. The basic properties of O atoms adsorbed on the UN(0 0 1) surface are simulated here combining the two first principles calculation methods based on the plane wave basis set and that of the localized orbitals.

AB - 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. In this study we focus on reactivity of the energetically most stable (0 0 1) substrate of uranium nitride towards the atomic oxygen as one of initial stages for further UN oxidation. The basic properties of O atoms adsorbed on the UN(0 0 1) surface are simulated here combining the two first principles calculation methods based on the plane wave basis set and that of the localized orbitals.

KW - Chemisorption

KW - Density functional calculations

KW - Oxygen

KW - Uranium nitride

UR - http://www.scopus.com/inward/record.url?scp=58049158280&partnerID=8YFLogxK

U2 - 10.1016/j.susc.2008.10.019

DO - 10.1016/j.susc.2008.10.019

M3 - Article

AN - SCOPUS:58049158280

VL - 603

SP - 50

EP - 53

JO - Surface Science

JF - Surface Science

SN - 0039-6028

IS - 1

ER -

ID: 43149481