DFT and TD-DFT Investigation of a Charge Transfer Surface Resonance Raman Model of N3 Dye Bound to a Small TiO<sub>2</sub> Nanoparticle

DFT and TD-DFT Investigation of a Charge Transfer Surface Resonance Raman Model of N3 Dye Bound to a Small TiO<sub>2</sub> Nanoparticle

Raman spectroscopy is an important method for studying the configuration of Ru bipyridyl dyes on TiO<sub>2</sub>. We studied the [Ru(II)(4,4′-COOH-2,2′-bpy)2(NCS)2)] dye (N3) adsorbed on a (TiO<sub>2</sub>)5 nanoparticle using Density Functional Theory, DFT, to optimize the g...

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Bibliographic Details
Main Authors: Ronald L. Birke, John R. Lombardi
Format: Article
Language:English
Published: MDPI AG 2021-06-01
Series:Nanomaterials
Subjects:
Raman
surface enhance Raman scattering
charge transfer
surface geometry
UV-VIS
DSSC
Online Access:https://www.mdpi.com/2079-4991/11/6/1491

Internet

https://www.mdpi.com/2079-4991/11/6/1491

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