NM R parameters of Boron and Nitrogen doped in nano-size of Fullerene (C۶۰)

In the present w ork, we investigate the influence o f N- and B -doping on the electro static struct ure properties and NMR parameters of nano- size of the Fullerene ( C۶۰) model. The calculations are performed at the level of density fun ctional theo ry (DFT) using Gaussian ۰۳ package of prog ram. Since the disco very of f ullerene ۲۶ yearsago [۱], numerous investigations have been do ne that C۶ ۰ undergoe s various types of reactions, su ch as hydrogenation, reduction, nuc leophilic ad dition, radical addition and cyclo a ddition rea ctions [۲-۳]. Regarding theoretical studies on stable structures of hetero fullere nes, the qua ntum molecular-dynamics calculations have sh own the possibility to synthesize C۵۹N and C ۵۹B, C۵۸N۲ and C۵۸B۲ or for exa mple C۱۲B۲ ۴N۲۴ [۴-۶].

کلیدواژه ها:

Fullerene (C۶۰) ، NMR ، DFT ، N- and B- doping