BN Domains Included into Carbon Nanotubes: Role of Interface

We present a density functional theory study on the shape and arrangement of small BN domains embedded into single-walled carbon nanotubes. We show a strong tendency for BN hexagon formation at the simultaneous inclusion of B and N atoms within the walls of carbon nanotubes. The work emphasizes the importance of a correct description of the BN-C frontier. We suggest that a BN-C interface will be formed preferentially with the participation of N-C bonds. Thus, we propose a new way of stabilizing the small BN inclusions through the formation of nitrogen-terminated borders. The comparison between the obtained results and the available experimental data on the formation of BN plackets within the single-walled carbon nanotubes is presented. The mirror situation of inclusion of carbon plackets within single-walled BN nanotubes is considered within the proposed formalism. Finally, we show that the inclusion of small BN plackets inside the CNTs strongly affects the electronic character of the initial systems, opening a band gap. The nitrogen excess in the BN plackets introduces donor states in the band gap, and it might, thus, result in a promising way for n-doping single-walled carbon nanotubes. 1