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C20−n Ge n heterofullerenes (n = 5–10) on focus: a density functional perspective

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Abstract

We are focusing our calculations on the structural stabilities and electronic properties of six novel C20−n Ge n heterofullerenes, with n = 5–10, at B3LYP/6-311++G** and B3LYP/AUG-cc-pVTZ levels. Vibrational frequency calculations on C20 and its six C20−n Ge n analogs show them as true minima. In contrast to identical bonds in the former, contractions of C=C double bonds are encountered at the expense of longer C–Ge bonds in heterofullerenes. Band gaps (ΔE HOMO–LUMO) of heterofullerenes become narrower as n increases. As to band gaps, C14Ge6 immerges with the highest ΔE HOMO–LUMO = 1.81 eV. Hence, it is predicted to be most stable against electronic excitation. It has C i symmetry and contains four germanium atoms in equatorial and two at the cap positions. On the other hand, C15Ge5 appears with the lowest ΔE HOMO–LUMO = 1.25 eV. It has C 5v symmetry and contains five alternating germanium atoms in equatorial position. So, C15Ge5 is predicted to orchestrate a higher conductivity and charge transfer, making it a possible candidate for hydrogen storage. Assuming the binding energy (E b) as a criterion of stability, the more stable species turn out to be both C20 parent fullerene, and C15Ge5 heterofullerene with E b = 8.0, and 7.0 eV/atom, respectively.

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Acknowledgments

The authors wish to gratefully thank Dr. M. Ghambarian, and H. Zandi for many useful discussions.

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Authors and Affiliations

  1. Department of Chemistry, Tarbiat Modares University, P.O. Box 14115-175, Tehran, Iran

    M. Koohi, M. Z. Kassaee, M. Ghavami, B. N. Haerizade & A. A. Ahmadi

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  1. M. Koohi
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  2. M. Z. Kassaee
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  3. M. Ghavami
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  4. B. N. Haerizade
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  5. A. A. Ahmadi
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Correspondence to M. Z. Kassaee.

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706_2014_1388_MOESM1_ESM.doc

Supporting Information available: Full references for Gaussian 98, xyz coordinates, and all energies given as kcal/mol are expressed in the SI unit kJ/mol for optimized structures studied in this work (DOC 65 kb)

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Koohi, M., Kassaee, M.Z., Ghavami, M. et al. C20−n Ge n heterofullerenes (n = 5–10) on focus: a density functional perspective. Monatsh Chem 146, 1409–1417 (2015). https://doi.org/10.1007/s00706-014-1388-1

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  • DOI: https://doi.org/10.1007/s00706-014-1388-1

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