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Journal
2014 | 59 | 3 | 83-89
Article title

Bonding xenon and krypton on the surface of uranium dioxide single crystal

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EN
Abstracts
EN
We present density functional theory (DFT) calculation results of krypton and xenon atoms interaction on the surface of uranium dioxide single crystal. A pseudo-potential approach in the generalised gradient approximation (GGA) was applied using the ABINIT program package. To compute the unit cell parameters, the 25 atom super-cell was chosen. It has been revealed that close to the surface of a potential well is formed for xenon and krypton atom due to its interaction with the atoms of oxygen and uranium. Depth and shape of the well is the subject of ab initio calculations in adiabatic approximation. The calculations were performed both for the case of oxygenic and metallic surfaces. It has been shown that the potential well for the oxygenic surface is deeper than for the metallic surface. The thermal stability of immobilising the atoms of krypton and xenon in the potential wells were evaluated. The results are shown in graphs.
Keywords
Publisher

Journal
Year
Volume
59
Issue
3
Pages
83-89
Physical description
Dates
published
1 - 8 - 2014
online
12 - 9 - 2014
received
17 - 3 - 2014
accepted
30 - 5 - 2014
Contributors
  • National Centre for Nuclear Research, 7 Andrzeja Sołtana Str., 05-400 Otwock/Świerk, Poland, luddab@hotmail.com
author
  • National Centre for Nuclear Research, 7 Andrzeja Sołtana Str., 05-400 Otwock/Świerk, Poland
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_nuka-2014-0013
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