The calculated HOMO and LUMO energies of the four compounds.
| Th4CN | Py4CN | 3Be4CN | 4Be4CN | |
|---|---|---|---|---|
| HOMO (eV) | −5.44 | −6.00 | −5.86 | −5.63 |
| Bandgap (eV) | 2.83 | 3.69 | 3.63 | 3.19 |
| LUMO (eV) | −2.62 | −2.31 | −2.22 | −2.44 |
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