Topologically Closed Macromolecules Made of Single Walled Carbon Nanotubes—'Super'-Fullerenes

We propose and theoretically investigated a new class of topologically closed macromolecules built using single walled carbon nanotubes. These macromolecules are based on the fullerene architecture. Classical molecular dynamics simulations were used to predict their stability, thermal, vibrational, and mechanical properties. These macromolecules, named 'super'-fullerenes, present high porosity, low density (∼1 g/cm³), and high surface area (≅2500 m²/g). Our results predict gas phase specific heat of about 0.4 Jg⁻¹K⁻¹ at room temperature and high flexibility under compressive strains. These properties make these hypothetical macromolecules good candidates for gas storage material and biomolecular sieves.