Strongly Bound Frenkel Excitons on TiO<sub>2</sub> Nanoparticles: An Evolutionary and DFT Approach

<div>Total energy per atom of the most stable (TiO<sub>2</sub>)<svg height="4.37437pt" id="M75" style="vertical-align:-3.29111pt" version="1.1" viewbox="-0.0498162 -1.08326 5.27441 4.37437" width="5.27441pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.0091,0,0,-0.0091,0,3.132)"><path d="M504 89L488 119C453 85 428 69 416 69C408 69 405 75 412 102L462 304C492 438 460 451 436 451S388 441 356 423C311 397 229 336 170 256H168L189 340C208 418 200 451 177 451C144 451 82 413 24 352L40 322C65 345 98 369 108 369C114 369 119 363 112 335L28 -3L36 -12C54 -3 83 4 112 10C125 73 138 122 153 174C205 258 328 382 376 382C395 382 399 369 384 305L330 93C312 25 323 -12 351 -12C378 -12 439 21 504 89Z"></path></g></svg> NPs obtained using the PM6-D3 model and USPEX.</div>

International Journal of Photoenergy

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Figure 2

Figure 2: Strongly Bound Frenkel Excitons on TiO<sub>2</sub> Nanoparticles: An Evolutionary and DFT Approach 

International Journal of Photoenergy

Strongly Bound Frenkel Excitons on TiO2 Nanoparticles: An Evolutionary and DFT Approach

Figure 2

Strongly Bound Frenkel Excitons on TiO₂ Nanoparticles: An Evolutionary and DFT Approach