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.
Nouri, A., Mirzaei, M., & Yousefi, M. (2011). Computational studies of carbon decorated boron nitride nanocones. Journal of Physical & Theoretical Chemistry, 8(3), 23-30.
MLA
A. Nouri; M. Mirzaei; M. Yousefi. "Computational studies of carbon decorated boron nitride nanocones". Journal of Physical & Theoretical Chemistry, 8, 3, 2011, 23-30.
HARVARD
Nouri, A., Mirzaei, M., Yousefi, M. (2011). 'Computational studies of carbon decorated boron nitride nanocones', Journal of Physical & Theoretical Chemistry, 8(3), pp. 23-30.
VANCOUVER
Nouri, A., Mirzaei, M., Yousefi, M. Computational studies of carbon decorated boron nitride nanocones. Journal of Physical & Theoretical Chemistry, 2011; 8(3): 23-30.
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