the nitrogen atom effect on structural and magnetic properties of fullerene c20:a dft study

the fullerene structures of c20cage and bowl,c20h10 and their n-doped structures as c20cage nh,c20bowl nh, c20h10nh, c20h10n and their isomers are optimized using the mpw1pw91/6-31g level of the theory. magnetic shielding tensors of 14n and 13c atoms are calculated by the same level of the theory. results show that doping an n atom on fullerenes affects differently on the chemical shielding of c atoms which are connected to the n atom to be distinguishable experimentally. the maximum chemical shielding of n and n-connected c atoms were shown in the isomer of c20h10nh. it seems that this structure with maximum bond length of c-n is the suitable molecule for additional reactions.