Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic Study

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.

Automated summary

The adsorption geometry of alizarin on silver nanoparticles was studied using density functional theory calculations, considering different charged species present in solution at different pH values. The results accurately reproduced the measured SERS spectra and elucidated the adsorption geometry of the dye on the silver substrate.