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

Abstract

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 #1812C60_Ih 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 C2n (50 ≤ 2n ≤ 70) containing optical enantiomers, heptagons, and tetragons via density functional and transition-state theories. The thermodynamically and kinetically preferred pathway for C2n (50 ≤ 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 C2n (50 ≤ 2n ≤ 70). Especially, the effect of the enantiomer on the fullerene-formation mechanism had been neglected in previous research.