Computational modeling of cubic zirconia nano sheet was conducted in order to determine relevant geometrical parameters required for further analysis and as precursor for generation of nanotubes. The task was achieved with better output by expansion of primitive cell to higher axial range in comparison to surface cleaving of zirconia super cells on (111) miller indices using Crstalmaker. The single layered nano sheet formed is composed of hexagonal units made from bonds of zirconium and oxygen atoms. Output from the optimized structure of the nano sheet was used to obtain geometrical details for the hexagonal unit and Zr-O bond. Models were produced for (5, 0), (5, 5), (10, 0) and (10, 10) nano sheets and also for those to be used to produce zirconia nanotubes with the specific configurations. The nanosheets obtained can be exported with atomic coordinates and subsequently used as models for rolling zirconia nanotubes and simulation of required properties such as structural/mechanical, thermal, electronic, optical and others.
Keywords: Cubic Zirconia; Unit Cell; Nano sheet; Molecular Modeling; Cleaving;