DFT Studies on Electronic Structures of Boro-Nitride-Carbon Nanotubes

摘要

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/ROB3LYP 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.