Cation-π interaction of alkali metal ions with C24 fullerene: a DFT study.
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.
Department of Chemistry, Tarbiat Modares University, Tehran, Iran.
Morteza
M
Moradi
Ali Ahmadi
AA
Peyghan
Zargham
Z
Bagheri
Mohammad
M
Kamfiroozi
D055598:Chemical Phenomena; D003198:Computer Simulation; D056831:Coordination Complexes / Q000737:chemistry*; D037741:Fullerenes / Q000737:chemistry*; D008672:Metals, Alkali / Q000737:chemistry* / Q000302:isolation & purification; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013816:Thermodynamics; D062065:Wastewater / Q000737:chemistry; D018508:Water Purification
D056831:Coordination Complexes; D037741:Fullerenes; D008672:Metals, Alkali; D062065:Wastewater