From small fullerenes to the graphene limit: A harmonic force‐field method for fullerenes and a comparison to density functional calculations for Goldberg–Coxeter fullerenes up to C980

摘要: We introduce a simple but computationally very efficient harmonic force field, which works for all fullerene structures and includes bond stretching, bending, torsional motions as implemented into our open-source code Fullerene. This gives accurate geometries reasonably vibrational frequencies with root mean square deviations of up to 0.05 A distances 45.5 cm(-1) compared more elaborate density functional calculations. The obtained were used calculations Goldberg-Coxeter fullerenes C980. rather large range making it possible extrapolate the graphene limit. Periodic boundary condition using theory (DFT) within projector augmented wave method gave an energy difference between -8.6 -8.8 kcal/mol at various levels DFT reaction C60 →graphene (per carbon atom) in excellent agreement linear extrapolation limit (-8.6 Perdew-Burke-Ernzerhof level theory).