Computational studies of carbon decorated boron nitride nanocones

Density functional theory ,(DFT) calculations have been performed to investigate the properties of carbon decorated (C-decorated) models of boron nitride (BN) nanocones. To this aim, the apex and tip of nanocone have been substituted by the carbon atoms to represent the C-decorated models. The results indicated that dipole moments and energy gaps could reveal the effects of C-decorations on the properties of BN nanocones. Computations of quadrupole coupling constants (Qcc) for boron-II and nitrogen-14 of the optimized structures have indicated that those boron and nitrogen atoms close to the C-decorated regions detect the most significant effects of C-decorations. Moreover, these atoms could play dominant role in determining the properties of the C-decorated BN nanocones.