Determining addition pathways and stable isomers for CF3 functionalization of endohedral Gd@C60
Using density functional theory approaches, we follow the sequential addition of CF3 functional groups to the surface of the metallic endofullerene species Gd@C60. The presence of gadolinium in the interior of the cage strongly influences the addition sequence. The calculations are able to successfu...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
The Royal Society
2018-01-01
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| Series: | Royal Society Open Science |
| Subjects: | |
| Online Access: | https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.180588 |