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Ewels, C., Rio, J., Niwa, H., Omachi, H., Shinohara, H., Rayson, M. & Briddon, P. (2018) Determining addition pathways and stable isomers for CF3 functionalization of endohedral Gd@C-60. Royal Society Open Science, 5 180588. 
Added by: Richard Baschera (2018-12-19 09:41:04)   Last edited by: Richard Baschera (2018-12-19 09:50:58)
Type de référence: Article
DOI: 10.1098/rsos.180588
Clé BibTeX: Ewels2018
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Créateurs: Briddon, Ewels, Niwa, Omachi, Rayson, Rio, Shinohara
Collection: Royal Society Open Science
Consultations : 4/311
Indice de consultation : 3%
Indice de popularité : 0.75%
{Using density functional theory approaches, we follow the sequential addition of CF3 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 successfully identify end points in the addition sequence at Gd@C-60(CF3)(n)
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