Structural and molecular electronic properties of B–N ring doped single-wall carbon nanotubes

Abstract

Various molecular electronic properties of boron–nitride nanotube ring doped four different single-wall carbon nanotubes are investigated theoretically by performing self-consistent-field molecular-orbital semi-empirical and density functional theory calculations. Results are compared with corresponding carbon nanotubes. It is seen that polar nature of the boron–nitride nanotube ring lead to a spontaneous polarization, an electrostatic potential barrier occurs in metallic carbon nanotube models, and these models may be obtained exothermically from carbon nanotubes.