Table 6
Electrostatic properties of the (CaAl2O4)n GM candidate clusters.
| n |  |
 |
 |
Dipole | Gap |  |
 |
|---|---|---|---|---|---|---|---|
| 1 | 0.565 | 1.053 | −0.546 | 4.90 | 4.19 | 8.78 | 8.30 |
| 2 | 0.586 | 0.982 | −0.538 | 0.00 | 4.69 | 8.24 | 7.93 |
| 3A | 0.657 | 1.018 | −0.583 | 10.99 | 4.84 | 8.37 | 7.85 |
| 3B | 0.698 | 0.967 | −0.591 | 8.28 | 4.30 | 7.99 | 7.19 |
| 4 | 0.666 | 0.999 | −0.583 | 7.13 | 4.64 | 7.95 | 7.50 |
| 5 | 0.701 | 0.983 | −0.596 | 8.82 | 4.46 | 7.81 | 7.26 |
| 6 | 0.844 | 0.876 | −0.641 | 8.93 | 4.51 | 7.62 | 7.17 |
| 7 | 0.831 | 0.821 | −0.6205 | 8.31 | 4.58 | 7.50 | 6.44 |
| ∞ | 4.54 (a) | ||||||
Notes. Col. 1: cluster size, n, Col. 2: average Mulliken charge (in e), Col. 5: the total dipole moment (in Debye), Col. 6: the HOMO–LUMO gap (in eV), Col. 7: the vertical, and Col. 8: the adiabatic ionisation energies (in eV). (a) Experimental value from Qu et al. (2015).
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