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

Abstract

Using first principle calculations, we investigated cation-π interactions between alkali cations (Li⁺, Na⁺, and K⁺) and pristine C₂₄ 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 C₂₄ 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.