Cation-π interaction of alkali metal ions with C24 fullerene: a DFT study

Using first principle calculations, we investigated cation-pi interactions between alkali cations (Li+, Na+, and K+) and pristine C-24 or doped fullerenes of BC23, and NC23. The most suitable adsorption site is found to be atop the center of a six-membered ring of the exterior surface of C-24 molecule. Interaction energies of these cations decreased in the order: Li+ > Na+ > K+, with values of -31.82, -22.36, and -15.68 kcal mol(-1), respectively. It was shown that the interaction energies are increased and decreased by impurity doping of B and N atoms in adjacent wall of adsorption site, depending on electron donating or receptivity of the doping atoms.