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• W1857856834 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 N2@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 D 5d 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." @default.
• W1857856834 created "2016-06-24" @default.
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• W1857856834 date "2005-10-01" @default.
• W1857856834 modified "2023-10-16" @default.
• W1857856834 title "Computing fullerene encapsulation of non-metallic molecules: N₂@C₆₀and NH₃@C₆₀" @default.
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• W1857856834 doi "https://doi.org/10.1080/08927020500283966" @default.
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