Zirconia nanoparticles and nanostructured systems

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 (ΔE) 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 hashmark 04-02-9700