Computing fullerene encapsulation of non-metallic molecules: N 2@C60 and NH3@C60

Z. Slanina, F. Uhlík, L. Adamowicz, S. Nagase

Research output: Contribution to journalArticlepeer-review

26 Scopus citations


Some endohedral fullerenes have been considered as possible candidate species for molecular memories. Recently, the encapsulation inside the fullerene cages has been extended from atoms to small molecules, for example the nitrogen molecule was placed inside the fullerene cage. The observed N 2@C60 endohedral is computed in the paper together with NH3@C60, which was not yet observed. The computations are based on structural optimizations using density-functional theory (DFT) methods. In the optimized structures, the analytical harmonic vibrational analysis was carried out and the encapsulation energetics were evaluated using the second order Møller-Plesset (MP2) perturbation treatment. The lowest-energy structure has the N2 unit oriented towards a pair of parallel pentagons so that the complex exhibits D5d symmetry. At the MP2 level, the encapsulation of N2 into C60 brings a potential energy gain of -9.3 kcal/mol while that for NH3 is -5.2 kcal/mol. The entropy term is also evaluated, yielding the standard Gibbs-energy change at room temperature for the encapsulation of N2 and NH3 of -2.6 and 1.5 kcal/mol, respectively. Some computed structural and vibrational characteristics are also reported. Emerging broader landscape of future applications of such encapsulates in nanoscience and nantechnology is discussed.

Original languageEnglish (US)
Pages (from-to)801-806
Number of pages6
JournalMolecular Simulation
Issue number12
StatePublished - Oct 15 2005


  • Bonding and stability
  • Carbon-based nanoscience
  • Endohedral fullerenes
  • Gibbs-energy evaluations
  • Molecular encapsulation

ASJC Scopus subject areas

  • General Chemistry
  • Information Systems
  • Modeling and Simulation
  • General Chemical Engineering
  • General Materials Science
  • Condensed Matter Physics


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