Zavodinsky, V G and Chibisov, A N (2006) Zirconia nanoparticles and nanostructured systems. Journal of Physics: Conference Series, 29 . pp. 173-176.
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Official URL: http://stacks.iop.org/1742-6596/29/173
Stability of rhombic (tetragonal-like) and cubic-like zirconia nanoparticles is investigated using the density functional pseudopotential method in a general gradient approximation. The binding energy (Eb) increases with increasing of rhombic particles, but the cubic-like particle is more favorable than rhombic ones. All studied nanoparticles have nonzero energy distances (DE) between occupied and non-occupied states. A simple model of nanostructured zirconia has been constructed using a Zr16O32 cluster as a unit element for a three dimensional superlattice with cubic symmetry. This work was supported by the Russian Foundation of Basic Researches, the grant # 04-02-9700.
|Deposited By:||Prof. Alexey Ivanov|
|Deposited On:||06 Feb 2010 11:11|
|Last Modified:||06 Feb 2010 11:53|
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