Resumo

JALBOUT, A. F.. Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis. Eclet. Quím. [online]. 2008, vol.33, n.3, pp. 19-22. ISSN 0100-4670.  http://dx.doi.org/10.1590/S0100-46702008000300003.

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.

Palavras-chave : Fullerene; Polar molecule interactions; Density functional theory (DFT); Absorption.