Stability and Electronic Properties of Defective Single Walled Carbon Nanotubes (CNTs)

In this project we using density functional theory (DFT) to investigate stability and the changes of electronic properties of single walled carbon nanotubes (SWCNT) defect by vacancy. We chosen a (10,0) and (8,0) SWCNT pristine geometry which have zigzag structure. We observed that defect not only can affect the changes of properties such as energy, bond length, and deformation of CNT structures, but also the stability and the electronic properties of CNT. The changes of various bond length of atoms around the vacancies area about 0.051 A(0)smaller or 0.1 A(0) larger than the original C-C bond length. In addition, by calculating the formation energy, it gives us information that divacancy or V-2 is the most stable vacancy. Numbers of vacancy make an electronic properties transition from semiconductor to metal.