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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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Detalles Bibliográficos
Autores principales:	Ewels, Chris, Rio, Jeremy, Niwa, Hiroyuki, Omachi, Haruka, Shinohara, Hisanori, Rayson, Mark, Briddon, Patrick
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society 2018
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6170591/ https://www.ncbi.nlm.nih.gov/pubmed/30839750 http://dx.doi.org/10.1098/rsos.180588

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