Experimental and Theoretical Studies on the Interaction between Isonicotinic Acid Molecules and Silver Nanoclusters

The present paper describes the studies on the adsorption behavior and charge transfer from isonicotinic acid to silver nanoparticles with experiment and theory. Compared with UV–Visible adsorption spectrum, the adsorption spectrum of Ih-Ag₁₃ cluster was quite good agreed with that of silver colloidal nanoparticle. So that one Ag₁₃ cluster as a substrate was used to simulate Raman frequencies of the adsorption configuration. Here, it is demonstrated the calculated Raman spectra are in good agreement with experimental results. The analysis of Mulliken charge was obtained by density functional theory, which indicated the charge characteristics of Ag₁₃ nanoparticle. Once isonicotinic acid molecules were adsorbed on sliver clusters, the charges transfer from isonicotinic acid to silver clusters, so that the surface charges of silver clusters are uneven.