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

Table 1

The sphericity parameter (SP), cohesive energy (𝐸_coh), Δ𝐸, replacing energy (𝐸_replace), relaxing energy (𝐸_relax) and asphericity parameter (ASP) of C₆₀ and the doped cages. (SP in GHz⁻¹; 𝐸_coh in eV/atom; Δ𝐸, 𝐸_replace and 𝐸_relax in eV).

Cages	SP	𝐸coh	Δ𝐸	𝐸replace	𝐸relax	ASP
C59B	0.126	6.779	−0.932	−0.170	−0.762	0.0045
C59Al	1.198	6.697	−1.926	11.839	−13.765	0.0645
C59Ga	3.183	6.692	−1.905	13.122	−15.027	0.0659
C60	0.000	6.813	0.000	0.000	0.000	0.0000
C59Si	1.169	6.733	−1.373	7.958	−9.331	0.0509
C59Ge	3.546	6.724	−1.437	12.550	−13.987	0.0685
C59N	0.055	6.807	0.020	0.144	−0.124	0.0013
C59P	1.273	6.759	−1.235	6.879	−8.114	0.0502
C59As	3.637	6.753	−1.402	13.273	−14.675	0.0736