Ab initio study of radial deformation plus vacancy on carbon nanotubes: Energetics and electronic properties

The effects of radial deformation and single vacancy on the electronic properties of a single-wall carbon nanotube are studied through ab initio method. Different paths are considered: the tube is deformed and subsequently a vacancy is produced, or a vacancy is created and the tube is deformed later. The involved energies, band structures, and densities of states following several paths are discussed, and a simple way to induce fundamental changes on the electronic properties is proposed.