Research Article
Structures and Stabilities of Alkaline Earth Metal Oxide Nanoclusters: A DFT Study
Table 1
Calculated binding energies, HOMO-LUMO gaps, and Fermi energies (in eV) for (MO)3 clusters.
| M | Structure | Binding energy | HOMO-LUMO gap | Fermi energy | LDA (PWC) | GGA (PW91) | LDA | GGA | LDA | GGA |
| Mg | Hexagonal | −23.33 | −21.12 | 3.05 | 2.98 | −3.66 | −3.41 |
| Ca | Ladder | −25.61 | −23.13 | 1.79 | 1.70 | −2.02 | −1.80 | Hexagonal | −25.60 | −23.22 | 2.34 | 2.20 | −1.87 | −1.70 |
| Sr | Ladder | −25.63 | −23.29 | 1.87 | 1.69 | −1.92 | −1.80 | Hexagonal | −25.47 | −23.23 | 2.36 | 2.10 | −1.81 | −1.70 |
| Ba | Ladder | −26.93 | −24.60 | 2.03 | 1.88 | −1.76 | −1.66 | Hexagonal | −26.81 | −24.57 | 2.47 | 2.25 | −1.69 | −1.58 |
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