Effect of triplet encapsulated atoms in [60] fullerenes: a theoretical analysis
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 complexe...
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| Format: | Article |
| Language: | English |
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Universidade Estadual Paulista
2018-04-01
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| Series: | Eclética Química |
| Online Access: | https://revista.iq.unesp.br/ojs/index.php/ecletica/article/view/315 |