The structure and electronic property of BN nanotube

Abstract The structure, stability of the zigzag ( n ,0; n =3–17) and armchair ( m , m ; m =2–10) boron nitride nanotubes have been investigated within the framework of generalized gradient approximated (GGA) density functional theory. Significant differences in structure and stability are found between both forms with small tube size with the fact that the armchair form has larger binding energy and band gap than the zigzag form, while both forms have equal properties in infinite size. These differences provide the basis for the fine-tuning of the chemical and physical properties of these nanotubes.