Quantum-Chemical Study of Structural Stone–Wales Defect in Functionalized Fullerene C20

Аннотация

The formation energy and the Stone—Wales defect structure in fullerene C₂₀ doped with one of functional groups H, Cl, F, or OH are calculated within the density functional theory. It is shown that the functional group type and binding site have a significant effect on the defect formation energy. It is found that the C₂₀F compound is significantly more stable than other considered systems, i.e., C₂₀Cl, C₂₀H, and C₂₀OH.