Computational Modeling of the Interaction of Silver Clusters with Carbohydrates

Silver nanoparticles are recognized for their numerous physical, biological, and pharmaceutical applications. In the present study, the interaction of silver clusters with monosaccharide molecules is examined to identify which molecule works better as a reducing agent in the application of a green synthesis approach. Geometry optimization of clusters containing one, three, and five silver atoms is performed along with the optimization of α-d-glucose, α-d-ribose, d-erythrose, and glyceraldehyde using density functional theory. Optimized geometries allow identifying the interaction formed in the silver cluster and monosaccharide complexes. An electron localization function analysis is performed to further analyze the interaction found and explain the reduction process in the formation of silver nanoparticles. The overall results indicate that glyceraldehyde presents the best characteristics to serve as the most efficient reducing agent.