Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic Study.
Cristina GelliniMarina MacchiagodenaMarco PagliaiPublished in: Nanomaterials (Basel, Switzerland) (2021)
The knowledge of the adsorption geometry of an analyte on a metal substrate employed in surface enhanced Raman scattering (SERS) spectroscopy is important information for the correct interpretation of experimental data. The adsorption geometry of alizarin on silver nanoparticles was studied through ab initio calculations in the framework of density functional theory (DFT) by modeling alizarin taking into account all the different charged species present in solution as a function of pH. The calculations allowed a faithful reproduction of the measured SERS spectra and to elucidate the adsorption geometry of this dye on the silver substrate.
Keyphrases
- density functional theory
- silver nanoparticles
- aqueous solution
- molecular dynamics
- gold nanoparticles
- sensitive detection
- healthcare
- solid state
- molecular docking
- high resolution
- raman spectroscopy
- electronic health record
- single molecule
- molecular dynamics simulations
- big data
- machine learning
- amino acid
- deep learning
- quantum dots
- artificial intelligence