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

<div>The most stable (TiO<sub>2</sub>)<svg height="4.37437pt" id="M77" 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, with <span class="nowrap"><svg height="9.46863pt" id="M78" style="vertical-align:-1.11981pt" version="1.1" viewbox="-0.0498162 -8.34882 34.1002 9.46863" width="34.1002pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M495 86L479 114C446 82 419 66 409 66C401 66 401 72 406 97C420 166 436 231 453 297C489 435 454 448 428 448C406 448 384 439 354 422C305 394 222 327 161 247H159L183 345C200 415 194 448 173 448C143 448 82 410 23 351L38 325C64 349 95 371 105 371C111 371 116 365 109 336L25 -4L31 -12C50 -4 77 3 107 9C119 69 132 122 145 168C197 254 321 381 370 381C387 381 393 374 378 305L329 95C309 17 320 -12 345 -12C372 -12 430 19 495 86Z"></path></g><g transform="matrix(.013,0,0,-0.013,10.158,0)"><path d="M531 71V127L115 310L531 494V550L57 335V285L531 71ZM531 -40V10H57V-40H531Z"></path></g><g transform="matrix(.013,0,0,-0.013,21.421,0)"><path d="M412 140C382 77 369 73 315 73H129L270 222C362 320 402 379 402 466C402 571 322 635 234 635C177 635 130 609 99 576L42 495L64 475C90 514 133 568 201 568C274 568 318 519 318 435C318 349 255 267 193 193C144 135 87 78 32 23V0H405C417 45 427 89 440 131L412 140Z"></path></g><g transform="matrix(.013,0,0,-0.013,27.661,0)"><path d="M241 635C89 635 35 457 35 312C35 153 89 -12 240 -12C390 -12 443 166 443 312C443 466 390 635 241 635ZM238 602C329 602 354 454 354 312C354 172 330 22 240 22C152 22 124 173 124 313S148 602 238 602Z"></path></g></svg>,</span> obtained at the PBE0/def2-TZVP level of theory.</div>

International Journal of Photoenergy

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Figure 4

Figure 4: 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 4

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