Theoretical study of highly doped heterofullerenes evolved from the D 6h symmetry C36 cage

F. Naderi, M. R. Momeni, F. A. Shakib

Research output: Contribution to journalArticlepeer-review


The structural stabilities and electronic properties of singlet and triplet states C24X12 heterofullerenes where X = B, Al, C, Si, N, and P are probed at the B3LYP/6-31+G* level of theory. Vibrational frequency calculations show that all of the systems are true minima. The calculated binding energies of heterofullerenes show C24B 12 and C24N12 as the most stable heterofullerenes by 6.10 eV/atom and 5.63 eV/atom, respectively. While B, Al, N and P doping increase the conductivity of fullerene through decreasing its HOMO-LUMO gap, doping Si enhance its stability against electronic excitations via increasing the HOMO-LUMO gap. High charge transfer on the surfaces of our stable heterofullerenes, especially C24Al12 followed by C24Si12 and C24P12, provokes further investigations on their possible application for hydrogen storage.

Original languageEnglish (US)
Article number1350067
JournalJournal of Theoretical and Computational Chemistry
Issue number7
StatePublished - Nov 2013
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics


  • DFT
  • Heterofullerene
  • NBO
  • NICS
  • Substitutional doping


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