Table 2.
The symmetries, the total magnetic moments (M, in μ B), and the binding energies (BE, in eV) for Ni2Aln (n = 2–9) clusters and their ions. The energy gaps (E g, in eV), the electron affinities (EA, in eV), and ionization potentials (IP, in eV) of neutral Ni2Aln (n = 2–9) clusters.
| 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 | |||||
| Ni2Al | C2v | 2 | 1 | 2 | 8.70 | 7.19 | −0.32 | 0.51 | 1.51 | 6.87 |
| Ni2Al2 | C2v | 1 | 0 | 1 | 12.79 | 10.90 | 4.14 | 0.66 | 1.89 | 6.76 |
| Ni2Al3 | C2v | 0 | 1 | 0 | 15.87 | 14.48 | 8.60 | 0.54 | 1.39 | 5.88 |
| Ni2Al4 | Cs | 1 | 0 | 1 | 18.41 | 16.84 | 10.76 | 0.86 | 1.57 | 6.08 |
| Ni2Al5a | C1 | 0 | 1 | 0 | 21.58 | 19.61 | 13.73 | 0.41 | 1.97 | 5.88 |
| Ni2Al6 | C2v | 1 | 2 | 1 | 25.40 | 23.05 | 16.69 | 0.33 | 2.35 | 6.36 |
| Ni2Al7 | C2v | 0 | 1 | 0 | 28.14 | 26.07 | 20.27 | 0.43 | 2.07 | 5.80 |
| Ni2Al8 | C1 | 1 | 0 | 1 | 30.65 | 28.50 | 22.50 | 0.65 | 2.15 | 6.00 |
| Ni2Al9 | C2v | 0 | 1 | 0 | 33.74 | 31.37 | 25.39 | 0.44 | 2.37 | 5.98 |