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. 2012 Aug;18(8):3535-40.
doi: 10.1007/s00894-012-1366-7. Epub 2012 Feb 11.

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

Morteza Moradi  1 , Ali Ahmadi Peyghan, Zargham Bagheri, Mohammad Kamfiroozi
Affiliations

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

Morteza Moradi et al. J Mol Model. 2012 Aug.

Abstract

Using first principle calculations, we investigated cation-π interactions between alkali cations (Li(+), Na(+), and K(+)) and pristine C(24) or doped fullerenes of BC(23), and NC(23). 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.

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