Strongly Bound Frenkel Excitons on TiO2 Nanoparticles: An Evolutionary and DFT Approach
An evolutionary algorithm was employed to locate the global minimum of TiO2n nanoparticles with n=2–20. More than 61,000 structures were calculated with a semiempirical method and reoptimized using density functional theory. The exciton binding energy of TiO2 nanoparticles was determined through the...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2024-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2024/4014216 |
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