Cation-Ï€ interaction of alkali metal ions with C fullerene: a DFT study

Moradi, Morteza; Peyghan, Ali; Bagheri, Zargham; Kamfiroozi, Mohammad
August 2012
Journal of Molecular Modeling;Aug2012, Vol. 18 Issue 8, p3535
Academic Journal
Using first principle calculations, we investigated cation-π interactions between alkali cations (Li, Na, and K) and pristine C or doped fullerenes of BC, and NC. The most suitable adsorption site is found to be atop the center of a six-membered ring of the exterior surface of C 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, 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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