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Determining addition pathways and stable isomers for CF(3) functionalization of endohedral Gd@C(60)
Using density functional theory approaches, we follow the sequential addition of CF(3) functional groups to the surface of the metallic endofullerene species Gd@C(60). The presence of gadolinium in the interior of the cage strongly influences the addition sequence. The calculations are able to succe...
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| Publicado no: | R Soc Open Sci |
|---|---|
| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
The Royal Society
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6170591/ https://ncbi.nlm.nih.gov/pubmed/30839750 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1098/rsos.180588 |
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