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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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Detalles Bibliográficos
Autores principales:	Birke, Ronald L., Lombardi, John R.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8226483/ https://www.ncbi.nlm.nih.gov/pubmed/34199980 http://dx.doi.org/10.3390/nano11061491

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