A Density Functional Theory Study on the Armchair (2,2) B-C-N Nanotubes with PBC Models

The ultra long tube models of single walled armchair (2,2) B-C-N nanotubes with different ratios of B, C and N atoms were studied with density functional theory of B3LYP/3-21G* and the periodic boundary conditions. The (2,2) B-C-N nanotubes have specially serrated tube structures. The energies were calculated and the band gaps of tubes were within 0.062 eV to 3.874 eV showing metal, semiconductor or insulator conductivity.