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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 Voir tous les détails bibliographiques  |
Catégories: INTERNATIONAL, PMN Créateurs: Briddon, Ewels, Niwa, Omachi, Rayson, Rio, Shinohara Collection: Royal Society Open Science |
Consultations : 4/311
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| Résumé |
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{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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