| Abstract: | In this paper, the configurations of Boro-Nitride-Carbon nanotubes with BNC2 composition were optimized by ROHF method.According to the density functional theory, the electronic structures of Boro-Nitride-Carbon nanotubes were calculated by DFT/ROB3L YP method.By analyzing the energy gap, density of electronic state and bonding maps of atoms, the conductive properties of Boro-Nitride-Carbon nanotubes were obtained, and compared with those of carbon nanotubes and other Boro-Nitride nanotubes. |
