First-Principle Calculations of Large Fullerenes

State of-the-art density functional theory calculations have been performed for the large fullerenes C180, C240, C320, and C540 using the linear combination of Gaussian-type orbitals density functional theory (LCGTO-DFT) approach. For the calculations all-electron basis sets were employed. All fullerene structures were fully optimized without symmetry constrains. The analysis of the obtained structures as well as a study on the evolution of the bond lengths and calculated binding energies are presented. The fullerene results are compared to diamond and graphene which were calculated at the same level of theory. This represents the first systematic study on these large fullerenes based on nonsymmetry adapted first-principle calculations, and it demonstrates the capability of DFT calculations for energy and structure computations of large scale structures without any symmetry constraint.