Research Article
Strongly Bound Frenkel Excitons on TiO2 Nanoparticles: An Evolutionary and DFT Approach
Table 1
Geometrical parameters of TiO2 NPs obtained at the PBE0/def2-TZVP level of theory.
| | Cluster size () | Point group | (Å) | Diameter (Å) | Area (Å2) | Volume (Å3) | Ti CN | O CN | Density (g/cm3) |
| | 2 | C2h | 1.744 | 8.10 | 134.5 | 84.7 | 3.0 | 1.5 | 3.13 | | 3 | Cs | 1.831 | 8.34 | 170.5 | 119.4 | 3.7 | 1.8 | 3.33 | | 4 | C2v | 1.843 | 8.27 | 202.1 | 153.0 | 4.0 | 2.0 | 3.47 | | 5 | Cs | 1.836 | 10.21 | 228.2 | 188.4 | 4.0 | 2.0 | 3.52 | | 6 | C2 | 1.836 | 11.07 | 258.0 | 224.1 | 4.0 | 2.0 | 3.55 | | 7 | Cs | 1.828 | 12.59 | 287.5 | 258.4 | 4.0 | 2.0 | 3.59 | | 8 | C2h | 1.819 | 12.48 | 310.5 | 296.8 | 4.0 | 2.0 | 3.57 | | 9 | C1 | 1.847 | 12.72 | 338.3 | 326.8 | 4.2 | 2.1 | 3.65 | | 10 | C1 | 1.839 | 12.92 | 357.5 | 365.3 | 4.2 | 2.1 | 3.63 | | 11 | C1 | 1.836 | 13.66 | 380.7 | 399.7 | 4.2 | 2.1 | 3.65 | | 12 | C1 | 1.834 | 13.34 | 400.7 | 434.0 | 4.2 | 2.1 | 3.67 | | 13 | C1 | 1.874 | 12.44 | 407.0 | 456.0 | 4.6 | 2.3 | 3.78 | | 14 | C1 | 1.842 | 14.24 | 439.5 | 500.6 | 4.3 | 2.1 | 3.71 | | 15 | C1 | 1.846 | 15.42 | 461.9 | 534.6 | 4.3 | 2.2 | 3.72 | | 16 | C1 | 1.843 | 14.44 | 495.5 | 575.0 | 4.3 | 2.1 | 3.69 | | 17 | C1 | 1.856 | 13.67 | 490.0 | 601.1 | 4.4 | 2.2 | 3.75 | | 18 | C1 | 1.894 | 14.77 | 490.1 | 614.7 | 4.8 | 2.4 | 3.88 | | 19 | C1 | 1.911 | 14.13 | 510.4 | 645.8 | 4.9 | 2.5 | 3.90 | | 20 | C1 | 1.857 | 13.99 | 543.5 | 703.7 | 4.5 | 2.2 | 3.77 | | Anatase | — | 1.949a | — | — | — | 6.0 | 3.0 | 3.90 |
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