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 complexes with the molecules are more stable than without internal atoms.
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Format: | Digital revista |
Language: | English |
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Fundação Editora da Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP
2008
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Online Access: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-46702008000300003 |
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