Doping the Buckminsterfullerene by Substitution: Density Functional Theory Studies of C₅₉X (X = B, N, Al, Si, P, Ga, Ge, and As)

Figure 2

The obtained energies of the doped and pristine carbon cages. (a) 𝐸_coh; (b) Δ𝐸; (c) 𝐸_replace and (d) 𝐸_relax.

(a)

(b)

(c)

(d)