Fig. 3. Atomistic process of the defect healing process observed in the H-MD–BH simulation. In the perspective view of the open end of the simulated SWCNT, the Ni32 catalyst particle is removed for clarity. (a) A pentagon (pink) and 5|7 pair were produced during the incorporation of C atoms. (b) A dangling C atom was attached to the pentagon. The pentagons and heptagons (yellow) were healed during the BH processes shown in (c) and (d), respectively, with details illustrated as i → j and k → l. (e) A pentagon and octagon (blue) are formed during the MD simulation. The pentagon was healed by a C–C bond rotation and the adjacent octagon was consequently transformed into a heptagon, as shown in (f). The details are illustrated as (m → n). The left heptagon was turned into a hexagon by rotating a C–C bond (g → h) with the details shown as o → p.
