The Sequential C 2 Addition Formation Mechanism of [6,6] Fullertube C 36+36+12 n Series: A Theoretical Study
Year: 2025
Type: article
Abstract: ABSTRACT 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 36+36+12 n series is performed. Starting from D 6d (1)–C 72 , D 6h (24)–C 84 can be described as consisting of two end‐caps (half of D 6d (1)–C 72 ) attached to a C 12 carbon ring. Potential energy surface calculations reveal that the optimal pathway for this growth process proceeds via six sequential and directional C 2 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.
DOI: 10.1002/jcc.70274
Institution: Xiamen University
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W4416140504