“…Intrinsic reaction coordination (IRC) analyses based on B3LYP calculations suggest that C 60 directly converts into a C 1 -C 59 defect as the initial intermediate with a barrier of 8.4 eV . Experimentally, the formation of defective fullerenes has been actually observed under electron irradiation in transmission electron microscopy measurements (TEM) (Urita et al, 2004;Sato et al, 2006). Thus, one can utilize the activation of guest molecules (e.g.…”