Table 3.
The symmetries, the total magnetic moments (M, in μ B), and the binding energies (BE, in eV) for Ni3Aln (n = 2–9) clusters and their ions. The energy gaps (E g, in eV) and the electron affinities (EA).
| Clusters | Symmetries | M (in μ B) | BE (in eV) | E g (in eV) | EA (in eV) | IP (in eV) | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Anion | Neutral | Cation | Anion | Neutral | Cation | |||||
| Ni3Al | C2v | 2 | 0 | 2 | 12.35 | 10.89 | 4.32 | 0.47 | 1.46 | 6.57 |
| Ni3Al2 | C2v | 1 | 0 | 1 | 16.67 | 14.99 | 8.45 | 0.62 | 1.68 | 6.55 |
| Ni3Al3 | Cs | 0 | 1 | 0 | 19.83 | 18.32 | 12.42 | 0.50 | 1.51 | 5.90 |
| Ni3Al4 | C2v | 1 | 0 | 1 | 23.26 | 21.71 | 15.10 | 1.27 | 1.55 | 6.61 |
| Ni3Al5 | C2v | 2 | 1 | 0 | 26.44 | 24.53 | 18.91 | 0.22 | 1.91 | 5.62 |
| Ni3Al6 | C2v | 1 | 0 | 1 | 30.71 | 28.39 | 22.04 | 0.41 | 2.32 | 6.35 |
| Ni3Al7 | Cs | 0 | 1 | 0 | 33.30 | 31.07 | 25.15 | 0.29 | 2.23 | 5.92 |
| Ni3Al8a | C1 | 1 | 0 | 1 | 35.62 | 33.43 | 27.71 | 0.48 | 2.19 | 5.72 |
| Ni3Al9a | C1 | 0 | 1 | 0 | 38.71 | 36.22 | 30.32 | 0.29 | 2.49 | 5.90 |