ArticleJournal of molecular modeling2012
Cation-π interaction of alkali metal ions with C24 fullerene: a DFT study.
Article in Journal of molecular modeling, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 84 citations in OpenAlex.
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- The adsorption of cathinone drug on the platinum decorated silicon carbide nanosheets: DFT studies.Journal of molecular modeling · 2021Article
- Evaluating Minnesota 2006 density functionals against some challenging problems in DFT.Journal of molecular modeling · 2017Article
- N-H bond cleavage of ammonia on graphene-like B36 borophene: DFT studies.Journal of molecular modeling · 2016Article
- Contribution of cation-π interactions to the stability of Sm/LSm oligomeric assemblies.Protoplasma · 2015Article
- Functionalization of the pristine and stone-wales defected BC3 graphenes with pyrene.Journal of molecular modeling · 2014Article
- A large gap opening of graphene induced by the adsorption of CO on the Al-doped site.Journal of molecular modeling · 2013Article
- Theoretical study on the functionalization of BC₂N nanotube with amino groups.Journal of molecular modeling · 2013Article
- Nitrous oxide adsorption on pristine and Si-doped AlN nanotubes.Journal of molecular modeling · 2013Article
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Authors and funding
4 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
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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