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

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

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

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
Volume31
Issue number12
DOIs
StatePublished - Oct 15 2005

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Fullerenes
Encapsulation
fullerenes
Molecules
Cage
Computing
molecules
Energy
Nanoscience
Pentagon
Structural optimization
Structural Optimization
emerging
Harmonic Analysis
Gibbs free energy
Potential energy
potential energy
Density Functional
entropy
Nitrogen

Keywords

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

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Computing fullerene encapsulation of non-metallic molecules : N 2@C60 and NH3@C60. / Slanina, Z.; Uhlík, F.; Adamowicz, Ludwik; Nagase, S.

In: Molecular Simulation, Vol. 31, No. 12, 15.10.2005, p. 801-806.

Research output: Contribution to journalArticle

Slanina, Z. ; Uhlík, F. ; Adamowicz, Ludwik ; Nagase, S. / Computing fullerene encapsulation of non-metallic molecules : N 2@C60 and NH3@C60. In: Molecular Simulation. 2005 ; Vol. 31, No. 12. pp. 801-806.
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