Theoretical Investigation of the Key Roles in Fullerene-Formation Mechanisms: Enantiomer and Enthalpy

Fullerenes are important zero-dimensional materials in photoelectric, antioxidant, pharmaceutical, and single-molecular-magnet fields, but the fullerene- formation mechanism has been elusive since the discovery of C-#1812(60)_ I-h in 1985 because of the missing key links and low yield. Therefore, experimental and theoretical research is required to explore some fundamental questions of the fullerene-formation mechanism. Considering the temperature, here we carried out two fullerene-formation models, bottom-up and top-down, for C-2n (50 <= 2n <= 70) containing optical enantiomers, heptagons, and tetragons via density functional and transition-state theories. The thermodynamically and kinetically preferred pathway for C-2n (so <= 2n <= 70) was the bottom-up model instead of the top-down model. Furthermore, this is the first time revealing that the enantiomer and enthalpy play key roles in forming fullerenes C-2n (50 <= 2n <<= 70). Especially, the effect of the enantiomer on the fullerene-formation mechanism had been neglected in previous research.