Adsorption energies and their values with the BSSE corrections, enthalpy changes of complexation, changes of NBO charges (Δq) in NO2 and CO after complexation, energies of HOMO and LUMO levels and their gaps for C60, NO2, CO and the most stable complexes of NO2/C60 and CO/C60, calculated at B97D/6-311G(d,p) level.
| Structure | E ads. (kcal mol−1) | E ads. + BSSE (kcal mol−1) | ΔH (kcal mol−1) | Δq (a.u.) | E HOMO (eV) | E LUMO (eV) | Gap (eV) |
|---|---|---|---|---|---|---|---|
| NO2/C60 | −3.93 | −2.03 | −2.78 | −0.011 | −5.72 | −4.08 | 1.64 |
| CO/C60 | −2.15 | −1.54 | −4.73 | 0.000 | −5.75 | −4.09 | 1.66 |
| NO2 | — | — | — | — | −6.37 | −3.45 | 2.91 |
| CO | — | — | — | — | −8.96 | −1.76 | 7.20 |
| C60 | — | — | — | — | −5.74 | −4.08 | 1.66 |