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Table A.2
Binding energies for (TiO2)n clusters.
| Molecule | D0(n) [eV] | D0(n) /n [eV] | ΔE(n) [eV] | D0(n)/(x + y) [eV] |
|
|
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| TiO2 | 12.42 | 12.42 | 12.42 | 4.14 |
| (TiO2)2 | 30.24 | 15.12 | 18.00 | 5.04 |
| (TiO2)3 | 47.59 | 15.86 | 17.35 | 5.29 |
| (TiO2)3Bromley | 48.10 | 16.03 | 17.86 | 5.34 |
| (TiO2)4 | 65.05 | 16.26 | 17.46 | 5.42 |
| (TiO2)4Bromley | 66.28 | 16.57 | 18.18 | 5.52 |
| (TiO2)5 | 82.46 | 16.49 | 17.41 | 5.50 |
| (TiO2)5Bromley | 84.30 | 16.86 | 18.02 | 5.62 |
| (TiO2)6 | 99.88 | 16.65 | 17.42 | 5.55 |
| (TiO2)6Bromley | 103.30 | 17.22 | 19.00 | 5.74 |
| (TiO2)7Bromley | 121.48 | 17.35 | 18.18 | 5.78 |
| (TiO2)8Bromley | 139.89 | 17.49 | 18.41 | 5.83 |
| (TiO2)9Bromley | 158.14 | 17.57 | 18.25 | 5.86 |
| (TiO2)10Bromley | 176.86 | 17.69 | 18.72 | 5.90 |
Notes. Total binding energy D0(n), binding per monomer D0(n) /n, energy gain ΔE(n) by adding a monomer, and the binding energy per atom D0(n)/(x + y). Bromley energies have larger binding energies that the original Jeong geometries.
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