▎ 摘　　要

We introduce a simple but computationally very efficient harmonic force field, which works for all fullerene structures and includes bond stretching, bending, and torsional motions as implemented into our open-source code Fullerene. This gives accurate geometries and reasonably accurate vibrational frequencies with root mean square deviations of up to 0.05 angstrom for bond distances and 45.5 cm(-1) for vibrational frequencies compared with more elaborate density functional calculations. The structures obtained were used for density functional calculations of Goldberg-Coxeter fullerenes up to C-980. This gives a rather large range of fullerenes making it possible to extrapo-late to the graphene limit. Periodic boundary condition calculations using density functional theory (DFT) within the projector augmented wave method gave an energy difference between -8.6 and -8.8 kcal/mol at various levels of DFT for the reaction C-60 -> graphene (per carbon atom) in excellent agreement with the linear extrapolation to the graphene limit (28.6 kcal/mol at the Perdew-Burke-Ernzerhof level of theory). (C) 2015 Wiley Periodicals, Inc.