Figure 2

(A) C₅₉X Molecular Electrostatic Potential in the range of \(\pm 6 \times 10^{ - 3} {\text{ a}}.{\text{ u}}.\) (B) Initial relative orientations for the C₅₉X-CBZ dimers. (C) Fontal view of the doping atom X, highlighting the surroundings carbons and hexagonal and pentagonal faces around the heteroatom.