Energies of SOMO and LUMOs (in eV), HOMO–LUMO gaps (EH–L in eV), excitation energies (ΔE in eV), the wavelength of maximum absorbance (λmax in nm), oscillator strength (fo in au), ground-state dipole moment (μo in au), and excited-state dipole moment (Δμ in au) of Ge5AM3, Ge9AM5 and Ge10AM3 superalkali clusters.
| Superalkalis | SOMO | LUMO | E H–L | ΔE | λ max | f o | μ | Δμ |
|---|---|---|---|---|---|---|---|---|
| Ge 5 AM 3 (where AM = Li, Na, K) | ||||||||
| Ge5Li3 (A) | −4.99 | −0.94 | 4.04 | 2.16 | 571 | 0.015 | 1.63 | 1.05 |
| Ge5Na3 (B) | −4.24 | −0.99 | 3.25 | 2.16 | 572 | 0.015 | 2.26 | 1.14 |
| Ge5K3 (C) | −3.51 | −0.73 | 2.77 | 2.24 | 553 | 0.041 | 3.12 | 2.34 |
| Ge 9 AM 5 | ||||||||
| Ge9Li5 (D) | −3.97 | −0.07 | 3.89 | 2.25 | 548 | 0.007 | 0.27 | 0.62 |
| Ge9Na5 (E) | −2.42 | −1.07 | 1.34 | 1.77 | 688 | 0.076 | 1.69 | 2.49 |
| Ge9K5 (F) | −1.80 | −1.02 | 0.79 | 1.12 | 1101 | 0.219 | 2.21 | 1.86 |
| Ge 10 AM 3 | ||||||||
| Ge10Li3 (G) | −4.40 | −0.87 | 3.73 | 2.31 | 534 | 0.007 | 1.45 | 0.62 |
| Ge10Na3 (H) | −4.00 | −0.83 | 3.16 | 2.47 | 500 | 0.008 | 1.55 | 0.65 |
| Ge10K3 (I) | −3.14 | −0.69 | 2.45 | 2.14 | 578 | 0.005 | 1.67 | 0.49 |