Table 1.
Symmetry, electronic state, average bonding energy (Eb), the second order difference energy (Δ2E), fragmentation energy (Ef), HOMO-LUMO energy gap (Egap) for α- electrons, and vibrational frequency in the ground state of MgGeAun (n = 1–12) clusters
| Cluster | Symmetry | State | Eb (eV) | Δ2E (eV) | Ef (eV) | Egap-α (eV) | Highest Freq. (ω−1) | Lowest Freq. (ω−1) |
|---|---|---|---|---|---|---|---|---|
| MgGeAu1 | Cs | 2A" | 2.13 | – | – | 1.68 | 264 | 140 |
| MgGeAu2 | C1 | 1A | 2.64 | 4.14 | 0.55 | 1.78 | 280 | 47 |
| MgGeAu3 | Cs | 2Aʹ | 2.82 | 3.58 | −0.5 | 3.11 | 381 | 30 |
| MgGeAu4 | C1 | 1A | 3.03 | 4.08 | 1.35 | 3.32 | 371 | 24 |
| MgGeAu5 | C1 | 2A | 2.99 | 2.74 | −0.92 | 2.57 | 333 | 17 |
| MgGeAu6 | C1 | 1A | 3.07 | 3.65 | 1.22 | 2.58 | 331 | 15 |
| MgGeAu7 | C1 | 2A | 3.00 | 2.43 | −1.01 | 1.10 | 294 | 16 |
| MgGeAu8 | C1 | 1A | 3.05 | 3.44 | 0.41 | 0.54 | 313 | 10 |
| MgGeAu9 | C1 | 2A | 3.05 | 3.03 | −0.47 | 1.33 | 288 | 12 |
| MgGeAu10 | C1 | 1A | 3.08 | 3.50 | 0.57 | 0.97 | 270 | 8 |
| MgGeAu11 | C1 | 2A | 3.07 | 2.94 | −0.93 | 1.74 | 291 | 9 |
| MgGeAu12 | C1 | 1A | 3.13 | – | – | 2.04 | 301 | 14 |