- Tytuł:
- Bonding xenon on the surface of uranium dioxide single crystal
- Autorzy:
-
Dąbrowski, L.
Szuta, M. - Powiązania:
- https://bibliotekanauki.pl/articles/147186.pdf
- Data publikacji:
- 2013
- Wydawca:
- Instytut Chemii i Techniki Jądrowej
- Tematy:
-
noble gases
uranium dioxide
chemical bond
density functional theory (DFT)
generalized gradient approximation (GGA) - Opis:
- 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.
- Źródło:
-
Nukleonika; 2013, 58, 4; 453-458
0029-5922
1508-5791 - Pojawia się w:
- Nukleonika
- Dostawca treści:
- Biblioteka Nauki
Artykuł