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DFT and TD-DFT Investigation of a Charge Transfer Surface Resonance Raman Model of N3 Dye Bound to a Small TiO(2) Nanoparticle
Raman spectroscopy is an important method for studying the configuration of Ru bipyridyl dyes on TiO(2). We studied the [Ru(II)(4,4′-COOH-2,2′-bpy)2(NCS)2)] dye (N3) adsorbed on a (TiO(2))5 nanoparticle using Density Functional Theory, DFT, to optimize the geometry of the complex and to simulate nor...
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| Publicado no: | Nanomaterials (Basel) |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8226483/ https://ncbi.nlm.nih.gov/pubmed/34199980 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/nano11061491 |
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