Mechanical properties of C60 at finite temperature from first-principles calculations

C60 has been the focus of many studies since its discovery, but mechanical properties this unique molecule remain poorly known. To remedy that, we performed density functional theory molecular dynamics calculations compression at finite temperature, within a large strain range. The possible recovery after unloading was also investigated with first principles accuracy, for two different modes. We found that behavior follows three regimes depending on strain. Up to 0.48 ± 0.02, deformation is elastic small distinct influence orientation. A relation between electronic gap and orientation revealed. second regime starts larger strains up 0.75 30–32 nN force plateau. It characterized by stochastic carbon bond breakings. Although bonds rupture generally fingerprint plastic in materials, structure can be dynamically recovered significant fraction cases, following fast unloading. This mode yields defected structures low energies compared slow mode. Finally, third corresponds irreversible molecule, than 0.02.