Size and Shape Dependence of the Electronic and Spectral Properties in TiO2 Nanoparticles
Autor: | Ralf-Johan Lamminmäki, Juho-Pertti Jalava, Sami Auvinen, Heikki Haario, Matti Alatalo |
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Rok vydání: | 2011 |
Předmět: |
Materials science
business.industry Nanoparticle Time-dependent density functional theory Molecular physics Light scattering Spectral line Surfaces Coatings and Films Electronic Optical and Magnetic Materials Crystal General Energy Optics Particle Density functional theory Physical and Theoretical Chemistry business Refractive index |
Zdroj: | The Journal of Physical Chemistry C. 115:8484-8493 |
ISSN: | 1932-7455 1932-7447 |
DOI: | 10.1021/jp112114p |
Popis: | Electronic and spectral properties of small TiO2 particles have been studied in order to gain more knowledge on their dependence on the crystal- and particle-size distributions. Our goal is to extend the recently developed light scattering based method for determining submicrometer size particles to nanoparticles. For that, we need to know how the refractive index function depends on the cluster size. As a first step, we have used time-dependent density functional theory (TDDFT) calculations having a focus on the shape changes of the calculated spectra, which can be related to changes in the refractive index function. Starting from the structure of TiO2 molecule for the two smallest particles and truncated bulk anatase structure for larger particles, the structures for (TiO2)n clusters, n = {1, 2, 8, 18, 28, 38}, have been modeled. After the structure optimization using standard density functional theory (DFT) approach, the photoabsorption spectra for the optimized particle structures have been calculated... |
Databáze: | OpenAIRE |
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