Figure 4. Total energy as a function of successive Stone-Wales transformations in HBS for crystalline structure to the flower defect.

Black circles denote CFF and red squares DFT calculations. The insets shows strain fields around the SW defect (1 rotation), an intermediate structure after 4 rotations and the flower defect (6 rotations). Blue colour denotes expansion and red contraction in the distances between the neighbouring structural units (only connecting lines between the units are displayed).