Table 1.
The vertical ionization potential (VIP) for Nb5Cn and Nb6Cn (n = 1–7) clusters, all energies are in eV, the values in parentheses are relative error (%).
| Isomers | VIP | Expt. [28] | Isomers | VIP | Expt. [28] |
|---|---|---|---|---|---|
| 5-1a | 5.30 (1.0%) | 5.25 ± 0.08 | 6-1a | 5.11 (2.7%) | 5.25 ± 0.07 |
| 5-2a | 4.45 (3.3%) | 4.6 ± 0.15 | 6-2a | 5.20 (0.2%) | 5.21 ± 0.07 |
| 5-3a | 4.60 (1.5%) | 4.53 ± 0.05 | 6-3a | 4.99 (3.5%) | 4.82 ± 0.06 |
| 5-4b | 5.13 (0.2%) | 5.12 ± 0.12 | 6-4a | 4.94 (0.8%) | 4.9 ± 0.1 |
| 5-5a | 5.02 (0.6%) | 5.05 ± 0.10 | 6-5a | 5.18 (1.6%) | 5.1 ± 0.1 |
| 5-6a | 5.00 (0.4%) | 5.02 ± 0.08 | 6-6a | 5.28 (2.5%) | 5.15 ± 0.12 |
| 5-7a | 5.54 (8.6%) | 5.10 ± 0.12 | 6-7a | 5.28 (3.5%) | 5.1 ± 0.12 |