Bonding xenon on the surface of uranium dioxide single crystal

• Autorzy: Dąbrowski L. , Szuta M.
• Języki publikacji: EN

Abstrakty

EN

We present density functional theory (DFT) calculation results of xenon atom interaction with the surface of uranium dioxide single crystal. A pseudo-potential approach in the generalized gradient approximation (GGA) was applied using the ABINIT program package. It has been revealed that close to the surface a potential well is formed for xenon 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. 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.

Słowa kluczowe

EN

noble gases; uranium dioxide; chemical bond; density functional theory (DFT); generalized gradient approximation (GGA)

• Wydawca: Institute of Nuclear Chemistry and Technology
• Czasopismo: Nukleonika
• Rocznik: 2013
• Tom: Vol. 58, No. 4
• Strony: 453--458
• Opis fizyczny: Bibliogr. 43 poz., rys.

Twórcy

autor

Dąbrowski L.

• National Centre for Nuclear Research (NCBJ), 7 Andrzeja Sołtana Str., 05-400 Otwock/Świerk, Poland, Tel.: [phone], Fax: [phone]

autor

Szuta M.

• National Centre for Nuclear Research (NCBJ), 7 Andrzeja Sołtana Str., 05-400 Otwock/Świerk, Poland, Tel.: [phone], Fax: [phone]

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