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Computing Encapsulation of Non-metallic Molecules: N2@C60

Z. Slanina and S. Nagase
Institute for Molecular Science, JP

Keywords:
carbon nano structures, computational methods, physical chemistry of nanomaterials

Abstract:
Recent observation of N2@C60 is supported computationally. The geometry is optimized at the B3LYP/3-21G and PW91/3-21G levels. The lowest-energy structure has the N2 unit oriented towards a pair of parallel pentagons so that the complex exhibits D5d symmetry. Single-point energy calculations are further carried out MP2=FC/6-31G* levels and corrected for the basis set superposition error (BSSE). The MP2=FC/6-31G* treatment with the BSSE correction gives a stabilization energy of -9.3 kcal/mol. The entropy term for the encapsulation is also evaluated which leads to the standard Gibbs-energy change upon encapsulation at room temperature of -3.3 kcal/mol.

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