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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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Detalhes bibliográficos
Publicado no:R Soc Open Sci
Main Authors: Ewels, Chris, Rio, Jeremy, Niwa, Hiroyuki, Omachi, Haruka, Shinohara, Hisanori, Rayson, Mark, Briddon, Patrick
Formato: Artigo
Idioma:Inglês
Publicado em: The Royal Society 2018
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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