Table 5.

The chemical bonding analysis results using the ADF package to analyze the bond energy between the Ng₂dimer and fullerene fragments.

Ng	Fullerene	ΔEPauli	ΔEsteric	ΔEorb	ΔEdisp	ΔEelstat	ΔEbond
He2	C50	29.65	16.71	−6.10	−5.99	−29.65	4.62
He2	C60	16.40	8.87	−4.30	−5.55	−16.40	−0.98
He2	C70	8.25	4.24	−3.03	−5.24	−8.25	−4.03
Ne2	C50	95.01	43.64	−7.62	−11.36	−95.01	24.66
Ne2	C60	50.91	21.36	−4.72	−10.98	−50.91	5.66
Ne2	C70	22.02	7.41	−2.94	−10.60	−22.02	−6.13
Ar2	C50	431.50	197.82	−31.52	−33.92	−431.49	132.39
Ar2	C60	244.49	103.07	−19.37	−34.79	−244.50	48.90
Ar2	C70	103.18	33.17	−11.53	−34.85	−103.18	−13.21

Units in kcal/mol.

The energy decomposition analysis (EDA) in ADF dissects the interactions that constitute a chemical bond between fragments in a molecule. The total bonding energy ΔE_bond consists of contributions from the Pauli repulsion ΔE_Pauli, steric interaction ΔE_steric, electrostatic attraction ΔE_elstat, orbital interactions ΔE_orb, and dispersion Pauli repulsion ΔE_disp, ΔE_bond = ΔE_Pauli + ΔE_steric + ΔE_orb + ΔE_disp + ΔE_elstat.