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Theoretical study of highly doped heterofullerenes evolved from the smallest fullerene cage

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Abstract

The structural stabilities and electronic properties of C12X8 heterofullerenes where X = B, Al, Ga, C, Si, Ge, N, P, and As are probed at the MP2/6-311+G*//B3LYP/6-31+G* level of theory. Vibrational frequency calculations show that all the systems are true minima. Probing the geometries show the contraction of C=C double bonds to compensate for the longer C–X bonds. The calculated binding energies of C12P8 and C12B8, 5.93 and 5.81 eV/atom, respectively, show them the most stable heterofullerenes of all. While Si, Ge, Al, and Ga doping increase the conductivity of fullerene through decreasing its HOMO–LUMO gap, B, N, P, and As doping enhance its stability against electronic excitations via increasing the gap. High charge transfer on the surfaces of our stable heterofullerenes, especially C12Al8, C12Si8, and C12Ga8, provokes further investigations on their possible application for hydrogen storage.

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Authors and Affiliations

  1. Department of Chemistry, Shahr-e-Qods Branch, Islamic Azad University, 37541-13115, Tehran, Iran

    F. Naderi

  2. Department of Chemistry, Shahre-ray Branch, Islamic Azad University, 18155-144, Tehran, Iran

    M. R. Momeni & F. A. Shakib

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  1. F. Naderi
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  2. M. R. Momeni
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  3. F. A. Shakib
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Correspondence to F. A. Shakib.

Electronic supplementary material

Frontier molecular orbitals, and Cartesian coordinates for all calculated structures.

Supplementary material 1 (DOC 952 kb)

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Naderi, F., Momeni, M.R. & Shakib, F.A. Theoretical study of highly doped heterofullerenes evolved from the smallest fullerene cage. Struct Chem 23, 1503–1508 (2012). https://doi.org/10.1007/s11224-012-9958-5

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  • DOI: https://doi.org/10.1007/s11224-012-9958-5

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