5. Calculated Values of Adsorption Energy (E ads), Bond Length Cage-SO2 (d cage‑SO2 ), Bond Length SO2 (d S–O), Mulliken Charge SO2 and Cr (Q SO2 and Q Cr), Dipole Moment (DM), Stretching Frequencies (v S–O), Cage-SO2 Mayer Bond Order (B.O.), and Adsorption Gibbs Free Energy Changes (ΔG ads) for the Complexes between SO2 and Isolated Nanocages.
| system | Eads/eV | dcage‑SO2 /Å | dS–O(1)/Å | dS–O(2)/Å | QSO2 /|e| | QCr/|e| | DM/Debye | vS–O/cm–1 | B.O. | ΔG ads/eV |
|---|---|---|---|---|---|---|---|---|---|---|
| B12N12–SO2 | –0.19 | 2.286 | 1.475 | 1.461 | 0.07 | - | 1.47 | 1129.48 | <0.1 | + 0.20 |
| CrB11N12–SO2 | –1.17 | 1.869 | 1.618 | 1.618 | –0.31 | 0.82 | 1.48 | 805.10 | 0.79 | –0.91 |
| B12N11Cr–SO2 | –1.79 | 2.024 | 1.572 | 1.570 | –0.36 | 0.59 | 1.98 | 922.53 | 0.55 | –1.62 |
| Cr@b64–SO2 | –2.03 | 1.443 | 1.627 | 1.485 | –0.37 | 0.67 | 4.86 | 814.22 | 0.70 | –1.93 |
| Cr@b66–SO2 | –2.27 | 1.907 | 1.612 | 1.489 | –0.37 | 0.66 | 5.11 | 818.68 | 0.71 | –2.18 |
| Cr@B12N12–SO2 | –0.96 | 1.766 | 1.700 | 1.492 | –0.21 | –0.43 | 3.41 | 812.48 | 0.38 | –0.63 |
| SO2 | - | - | 1.464 | 1.464 | 0.00 | - | 1.79 | 1337.49 | - | - |