Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis
AUTOR(ES)
Jalbout, A. F.
FONTE
Eclética Química
DATA DE PUBLICAÇÃO
2008
RESUMO
The present investigation reports on the interaction of the C/O triplet atoms inside of the [60] fullerene (C60) species with small polar molecules (H²O, CH³OH, HF, NH³) using Density Functional Theory (DFT) calculations. The calculations show that in all the computed cases the encapuslated complexes with the molecules are more stable than without internal atoms.
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