☆ 4.4 Article

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

JOURNAL OF MOLECULAR MODELING (2012)

期刊

JOURNAL OF MOLECULAR MODELING

卷 18, 期 8, 页码 3535-3540

出版社

SPRINGER

DOI: 10.1007/s00894-012-1366-7

关键词

Ab initio; Adsorption; Doping; M05; Nanostructure

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Biochemistry & Molecular Biology Biophysics Chemistry, Multidisciplinary Computer Science, Interdisciplinary Applications

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摘要

Using first principle calculations, we investigated cation-pi interactions between alkali cations (Li+, Na+, and K+) and pristine C-24 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 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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