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

Table 2

The obtained HOMO, LUMO, 𝐸_𝑔, 𝐸_opt, 𝐸_𝑏, 𝛼, 𝜐, 𝜀 and NICS of C₆₀ and the doped cages (HOMO, LUMO, 𝐸_𝑔, 𝐸_opt and 𝐸_𝑏 in eV, and 𝛼 and 𝜐 in ų).

Cages	HOMO	LUMO	𝐸𝑔	𝐸opt	𝐸𝑏	𝛼	𝜐	𝜀	NICS
C59B	−5.660	−3.225	2.435	0.807	1.629	71.75	631.96	3.72	−5.94
C59Al	−5.377	−3.120	2.257	1.018	1.239	75.48	640.92	3.92	−5.62
C59Ga	−5.442	−3.240	2.202	0.964	1.238	75.77	640.09	3.95	−5.65
C60	−5.988	−3.223	2.765	2.099	0.666	69.45	622.93	3.63	−2.72
C59Si	−5.817	−3.649	2.168	1.646	0.523	74.98	641.32	3.88	−2.80
C59Ge	−5.887	−3.769	2.118	1.509	0.608	75.81	648.08	3.88	−3.18
C59N	−4.584	−3.295	1.290	0.664	0.626	71.38	616.53	3.82	−2.41
C59P	−5.202	−3.252	1.950	1.275	0.675	73.12	632.85	3.81	−4.85
C59As	−5.247	−3.220	2.027	1.339	0.688	73.70	637.16	3.82	−5.25