Ab initio structure modeling of ZrO2 nanosheets and single-wall nanotubes

► Thin ZrO2 nanolayers exhibit structure which often does not correspond to the parent phase. ► The cubic and tetragonal phases produce the most stable thin nanosheets. ► Single-wall ZrO2 nanotubes prefer fluoride, lepidocrocite, or rutile morphology. ► ZrO2 nanotubes have smaller strain energy, but larger formation energies than TiO2 nanotubes.