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...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-06-01
|
| Series: | Nanomaterials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-4991/11/6/1491 |