Ammonia adsorption on the C30B15N15 heterofullerene: DFT study of nuclear magnetic shielding and electric field gradient tensors of N and B nuclei

Ammonia adsorption on the external surface of C30B15N15 heterofullerene was studied using density functional calculations. Three models of the ammonia-attached C30B15N15 together with the perfect model were optimized at the B3LYP/6-31G⁎ level. The optimization process reveals that dramatic influences occurred for the geometrical structure of C30B15N15 after ammonia adsorption; the B atom relaxes outwardly and consequently the heterofullerene distorts from the spherical form in the adsorption sites. The chemical shielding (CS) tensors and nuclear quadrupole coupling constants of B and N nuclei were calculated at the B3LYP/6-311G** level. Our calculations reveal that the B atom is chemically bonded to NH3 molecule. The B atom in the NH3-attached form has the largest chemical shielding isotropic (CSI) value among the other boron nuclei. The CQ parameters of B nuclei at the interaction sites are significantly decreased after ammonia adsorption.