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Journal

2014 | 59 | 3 | 83-89

Article title

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

Content

Title variants

Languages of publication

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
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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