Table 3.
The compositions of the frontier molecular orbitals for open-shell structures of Nb5Cn and closed-shell structures of Nb6Cn (n = 1–7).
| Isomer | Atom | α | β | Isomer | Atom | HOMO | LUMO | ||
|---|---|---|---|---|---|---|---|---|---|
| HOMO | LUMO | HOMO | LUMO | ||||||
| 5-1a | Nb | 97.9% | 99.5% | 96.3% | 98.2% | 6-1a | Nb | 99.8% | 99.2% |
| C | 2.1% | 0.5% | 3.7% | 1.8% | C | 0.2% | 0.8% | ||
| 5-2a | Nb | 99.7% | 99.6% | 98.2% | 99.5% | 6-2a | Nb | 97.4% | 97.8% |
| C | 0.3% | 0.4% | 1.8% | 0.5% | C | 2.6% | 2.2% | ||
| 5-3a | Nb | 96.8% | 98.4% | 93.5% | 92.0% | 6-3a | Nb | 94.4% | 94.5% |
| C | 3.2% | 1.6% | 6.5% | 8.0% | C | 5.6% | 5.5% | ||
| 5-4b | Nb | 93.8% | 90.7% | 95.4% | 91.9% | 6-4a | Nb | 84.3% | 98.3% |
| C | 6.2% | 9.3% | 4.6% | 8.1% | C | 15.7% | 1.7% | ||
| 5-5a | Nb | 92.6% | 94.9% | 73.1% | 86.2% | 6-5a | Nb | 83.4% | 90.8% |
| C | 7.4% | 5.1% | 26.9% | 13.8% | C | 16.6% | 9.2% | ||
| 5-6a | Nb | 91.0% | 92.3% | 94.7% | 90.2% | 6-6a | Nb | 84.2% | 93.4% |
| C | 9.0% | 7.7% | 5.3% | 9.8% | C | 15.8% | 6.6% | ||
| 5-7a | Nb | 79.7% | 87.4% | 84.7% | 82.1% | 6-7a | Nb | 88.8% | 88.1% |
| C | 20.3% | 12.6% | 15.3% | 17.9% | C | 11.2% | 11.9% | ||