First principle study of unzipped zinc oxide nanotubes

First principle calculations have been employed in order to explain the dangling bonds behavior in the rolling up of a zinc oxide nanoribbon (ZnONR) to construct a single-walled zinc oxide nanotube (SWZnONT). Our results show in armchair ZnONR two degenerative dangling bonds split and moved up to higher energies due to symmetry breaking of the system. By more rolling up (increasing the curvature), the energy gap is increased by increasing of curvature.