Possible Mechanisms of Fullerene C60 Antioxidant Action
Figure 1
The results of DFT geometry optimization for one (a) and six (b) protons and fullerene. Initially protons were placed outside the fullerene and then the configuration that has the minimum value of total energy was found as a result of DFT geometry optimization. As a result, all protons appeared to be inside the fullerene. For the simulation, GGA-BLYP exchange-correlation potential was used. Carbon atoms are shown in grey and protons are shown in black.
