Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
114 (2001), S. 5816-5831
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We have studied the ZrO2(111)/Ni(111) interface using the ultrasoft pseudopotential formalism within density functional theory. We find that ZrO2(111) adheres relatively strongly at the monolayer level but thicker ceramic films interact weakly with the Ni-substrate. We argue that the cohesion changes character from dominantly image charge interactions for thick ceramic films to more covalent for monolayer ZrO2(111) films. We provide an analysis of energetic, structural and electronic aspects of the ZrO2/Ni interface as a function of the thickness of the oxide layer. We also address the role of the exchange-correlation density functional parameterization for modeling the oxide and metal/oxide interface and discuss the sensitivity of the supercell approximation for metal/oxide interface properties. © 2001 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1352079
Permalink
|
Location |
Call Number |
Expected |
Availability |