Theoretical Studies of the Stone-Wales Defect in C₃₆ Fullerene Embedded inside Zigzag Carbon Nanotube

Figure 2

Potential energies Δ of endohedral complex C₃₆@C₂₂₄H₂₈ (solid line) and isolated C₃₆ fullerene (dashed line) during the SW transformation --C₃₆. The insets show the C₃₆ isomers with the and the symmetries and the transition state (TS). Rotation of C–C bond during the SW transformation is indicated in black. The atoms of carbon nanotube are not displayed for clarity.