Computational studies of carbon decorated boron nitride nanocones

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

A. Nouri ¹ , M. Mirzaei ² , M. Yousefi ³

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تاریخ دریافت : 1394/03/10 تاریخ پذیرش : 1394/03/10 تاریخ انتشار : 1390/08/10

کلید واژه: Carbon decoration, Boron nitride, Nanocone, Density functional theory,

چکیده مقاله :

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