Table 1. Selected Bond Lengths for the Studied Systems Calculated at DFT/PBE0-D3/6-311++ (d.p.).
| bond length
(Å) |
|||
|---|---|---|---|
| System | Bond | Before Interaction | After Interaction |
| Al12N12–K | N19–K25 | 2.562 | |
| Al2–N18 | 1.848 | 1.848 | |
| Al3–N22 | 1.848 | 1.849 | |
| Al12N12–Li | N19–Li25 | 1.837 | |
| Al2–N18 | 1.848 | 1.790 | |
| Al3–N22 | 1.848 | 1.850 | |
| Al12N12–Na | N18–Na25 | 2.268 | |
| Al2–N18 | 1.848 | 1.830 | |
| Al3–N22 | 1.848 | 1.960 | |
| Al12N12–K+ | N19–K25 | 2.641 | |
| Al2–N18 | 1.848 | 1.864 | |
| Al3– | 1.848 | 1.834 | |
| Al12N12–Li+ | N18–Li25 | 2.410 | |
| Al2–N18 | 1.848 | 1.866 | |
| Al3–N22 | 1.848 | 1.833 | |
| Al12N12–Na+ | N18–Na25 | 2.245 | |
| Al2–N18 | 1.848 | 1.917 | |
| Al3–N22 | 1.848 | 1.769 | |
| Al12P12–K | P16–K25 | 3.113 | |
| Al2–P18 | 2.275 | 2.259 | |
| Al3–P15 | 2.275 | 2.259 | |
| Al12P12–Li | P16–Li25 | 2.410 | |
| Al2–P18 | 2.275 | 2.257 | |
| Al3–P15 | 2.275 | 2.257 | |
| Al12P12–Na | P16–Na25 | 2.398 | |
| Al2–P18 | 2.275 | 2.273 | |
| Al3–P15 | 2.275 | 2.285 | |
| Al12P12–K+ | P16–K25 | 3.142 | |
| Al2–P18 | 2.275 | 2.246 | |
| Al3–P15 | 2.275 | 2.246 | |
| Al12P12–Li+ | P16–Li25 | 2.528 | |
| Al2–P18 | 2.275 | 2.238 | |
| Al3–P15 | 2.275 | 2.238 | |
| Al12P12–Na+ | P16–Na25 | 2.765 | |
| Al2–P18 | 2.275 | 2.267 | |
| Al3–P15 | 2.275 | 2.306 | |