The Sequential <scp> C <sub>2</sub> </scp> Addition Formation Mechanism of [6,6] Fullertube <scp> C <sub>36+36+12</sub> </scp> <i> <sub>n</sub> </i> Series: A Theoretical Study
Stimulated by the experimental observation of fullertube [Journal of the American Chemical Society. 2020, 142, 15,614-15,623], a systematic density functional study of the structures and the growth pathway of [6] fullertube C<sub>36+36+12n</sub> series is performed. Starting from D<sub>6d</sub>(1)-C<sub>72</sub>, D<sub>6h</sub>(24)-C<sub>84</sub> can be described as consisting of two end-caps (half of D<sub>6d</sub>(1)-C<sub>72</sub>) attached to a C<sub>12</sub> carbon ring. Potential energy surface calculations reveal that the optimal pathway for this growth process proceeds via six sequential and directional C<sub>2</sub> insertions involving metastable heptagonal-ring intermediates and avoiding high-energy-barrier Stone-Wales rearrangements. These findings offer critical insight into the self-assembly mechanism of fullerene-based nanostructures and establish a theoretical basis for the rational design of tunable carbon nanomaterials.
Authors
- Anan Wu (ORCID: https://orcid.org/0000-0001-5243-9291)
- Kexin Ma
- Xin Lü (ORCID: https://orcid.org/0000-0003-4968-9462)
- Kai Tan (ORCID: https://orcid.org/0000-0001-8372-2778)
Institutions
- Xiamen University (CN)
Publication Details
- Journal
- Journal of Computational Chemistry
- Published
- 2025-11-11
- DOI
- https://doi.org/10.1002/jcc.70274
- Primary Topic
- Fullerene Chemistry and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Natural Science Foundation of China