Table 4. Energy of the Highest Occupied Molecular Orbital (EHOMO), Lowest Unoccupied Molecular orbital (ELUMO), Band/Energy Gap (Egap), and Fermi Level Energy (EFL)a.
| System | EHOMO/eV | ELUMO/eV | Egap/Ev | EFL |
|---|---|---|---|---|
| Al12N12 | –10.5705 | –5.5476 | 5.0229 | 8.0591 |
| Al12P12 | –7.8391 | –5.0692 | 2.7698 | 6.4541 |
| Al12N12–K | –5.7201 | –4.7440 | 0.9761 | 5.2321 |
| Al12N12–Li | –5.6409 | –4.6401 | 1.0008 | 5.1405 |
| Al12N12–Na | –5.6298 | –4.6879 | 0.9418 | 5.1589 |
| Al12P12–K | –5.6074 | –4.4779 | 1.1295 | 5.0427 |
| Al12P12–Li | –5.6235 | –4.4687 | 1.1549 | 5.0461 |
| Al12P12–Na | –5.4279 | –4.4425 | 0.9853 | 4.9352 |
| Al12N12–K+ | –7.8704 | –5.6733 | 2.1970 | 6.7718 |
| Al12N12–Li+ | –10.5866 | –5.6145 | 4.9721 | 8.1006 |
| Al12N12–Na+ | –10.5523 | –5.5811 | 4.9713 | 8.0667 |
| Al12P12–K+ | –7.8829 | –5.1824 | 2.7005 | 6.5326 |
| Al12P12–Li+ | –7.8695 | –5.1666 | 2.7029 | 6.5181 |
| Al12P12–Na+ | –7.8587 | –5.0322 | 2.8264 | 6.4454 |
a
All computations are in electron volts (eV).