Table 1.
Structural parameters of NO2 adsorbed on AL24N24 and AL24N23C nanocage. The value between brackets is calculated by the cc-PVDZ basis set
| d (Å) | Eads (eV) | HOMO (eV) | LUMO (eV) | ΔE (eV) | µ (Debye) | QNBO | |
|---|---|---|---|---|---|---|---|
| Al24N24 | – | – | − 6.48 | − 2.39 | 4.09 | 0.0068 | – |
| Al24N23C | – | – | − 6.35 | − 2.34 | 4.01 | 0.6913 | – |
| NO2$Al24N24 (A1) | 2.12 | − 0.19 (− 0.19) | − 6.40 | − 2.48 | 3.92 | 4.2998 | − 0.302 |
| NO2$Al24N23C (A2) | 1.39, 1.90 | − 3.65 (− 3.51) | − 6.40 | − 2.48 | 3.92 | 4.0570 | − 0.467 |
| NO2$Al24N24 (B1) | 1.92 | − 0.95 (− 0.91) | − 6.46 | − 2.48 | 3.98 | 4.4967 | − 0.61 |
| NO2$Al24N23C (B2) | 1.45, 1.94 | − 3.14 (− 3.03) | − 6.31 | − 2.75 | 3.56 | 2.7965 | − 0.374 |
| NO2$Al24N24 (C1) | 1.90, 1.40, 1.91 | − 1.41 (− 1.33) | − 6.42 | − 2.43 | 3.99 | 3.9002 | 0.47 |
| NO2$Al24N23C (C2) | 1.80, 1.30, 1.79 | − 3.83 (− 3.66) | − 6.31 | − 2.47 | 3.84 | 3.7162 | − 1.007 |