The Sequential C₂ Addition Formation Mechanism of [6,6] Fullertube C_{36+36+12 n} Series: A Theoretical Study

Area of Science:

• Materials Science
• Computational Chemistry
• Nanotechnology

Background:

• Fullertubes are novel carbon nanostructures with potential applications.
• Understanding their formation mechanism is crucial for controlled synthesis.

Purpose of the Study:

• To investigate the structural and growth pathways of the [6] fullertube C36+36+12n series.
• To elucidate the self-assembly mechanism of these fullerene-based nanostructures.

Main Methods:

• Density functional theory (DFT) calculations.
• Potential energy surface exploration.
• Analysis of reaction pathways and intermediates.

Main Results:

• Identified an optimal growth pathway for [6] fullertubes from D6d(1)-C72 to D6h(24)-C84.
• The pathway involves sequential C2 insertions via metastable heptagonal-ring intermediates.
• High-energy Stone-Wales rearrangements are avoided during growth.

Conclusions:

• The study provides critical insights into the self-assembly of fullerene-based nanostructures.
• Establishes a theoretical foundation for designing tunable carbon nanomaterials.