Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis

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Published: Sep 29, 2008
DOI: https://doi.org/10.26850/1678-4618eqj.v33.3.2008.p19-22
Keywords:
fullerene, polar molecule interactions, density functional theory (DFT), absorption

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Abraham F. Jalbout
Universidad Nacional Autónoma de México, Instituto de Química, Ciudad de México, Mexico.

Abstract

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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How to Cite
Jalbout, A. F. (2008). Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis. Eclética Química, 33(3), 19–22. https://doi.org/10.26850/1678-4618eqj.v33.3.2008.p19-22
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Vol. 33 No. 3 (2008): Eclética Química
Section
Original articles
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