Abstract: The geometry and electronic structure of C(6,0)@BN(n,0) system were studied by density functional theory method with DMol3 code. It was found that the favorable BN(n,0) nanotubes for C(6,0) to form C(6,0)@BN(n,0) were BN(15,0), and BN(16,0) nanotubes. In C(6,0)@BN(15,0) and C(6,0)@BN(16,0), the interwall distances between the inner C tube and outer BN tube were 0.36 and 0.40 nm, respectively. In the most stable C(6,0)@BN(16,0), the conductivity of C nanotube was not affected by outer BN tube while the bandgap of BN nanotube was reduced about 0.5 eV. The analysis of orbitals of C(6,0)@BN(16,0) indicated that the interaction between C and BN nanotube was typical van der Waals interaction.

Key words: C(6,0)@BN(16,0), Stability, Electronic structure, Bandgap