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

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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.

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Authors and Affiliations

  1. Department of Chemistry, Tarbiat Modares University, Tehran, Iran

    Morteza Moradi

  2. Young Researchers Club, Islamic Azad University, Islamshahr Branch, Tehran, Iran

    Ali Ahmadi Peyghan

  3. Physics group, Science department, Islamic Azad University, Islamshahr Branch, P.O. Box: 33135-369, Islamshahr, Tehran, Iran

    Zargham Bagheri

  4. Department of Chemistry, Islamic Azad University, Shiraz Branch, Shiraz, Iran

    Mohammad Kamfiroozi

Authors
  1. Morteza Moradi
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  2. Ali Ahmadi Peyghan
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  3. Zargham Bagheri
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  4. Mohammad Kamfiroozi
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Correspondence to Ali Ahmadi Peyghan.

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Moradi, M., Peyghan, A.A., Bagheri, Z. et al. Cation-π interaction of alkali metal ions with C24 fullerene: a DFT study. J Mol Model 18, 3535–3540 (2012). https://doi.org/10.1007/s00894-012-1366-7

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  • DOI: https://doi.org/10.1007/s00894-012-1366-7

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