Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis
v. 33 n. 3 (2008), Original articles
v. 33 n. 3 (2008)

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

Original articles
https://doi.org/10.26850/1678-4618eqj.v33.3.2008.p19-22
Publicado 2008-09-29
Abraham F. Jalbout
Universidad Nacional Autónoma de México, Instituto de Química, Ciudad de México, Mexico.
PDF (English)

Palavras-chave

fullerene
polar molecule interactions
density functional theory (DFT)
absorption

Como Citar

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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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.
https://doi.org/10.26850/1678-4618eqj.v33.3.2008.p19-22
PDF (English)

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