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Table 6
Average Mulliken charges of the Al atoms (
) in the GM clusters.
| Mulliken charges | Dipole moments | |||||
|---|---|---|---|---|---|---|
| n | B3LYP | PBE0 | CBS | B3LYP | PBE0 | CBS |
| 1 | 0.60 | 0.58 | 1.21 | 2.59 | 2.46 | 2.42 |
| 2 | 1.01 | 0.89 | 1.21 | 0.00 | 0.00 | 0.00 |
| 3 | 0.67 | 0.59 | 1.61 | 1.23 | 1.01 | 1.49 |
| 4 | 0.61 | 0.51 | 1.46 | 1.56 | ||
| 5 | 0.58 | 0.48 | 3.93 | 3.91 | ||
| 6 | 0.37 | 0.24 | 0.00 | 0.00 | ||
| 7 | 0.40 | 0.28 | 3.90 | 4.02 | ||
| 8 | 0.42 | 0.30 | 3.57 | 3.64 | ||
| 9 | 0.33 | 0.15 | 9.07 | 5.49 | ||
| 10 | 0.30 | 0.20 | 5.67 | 5.60 | ||
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