Molecular interaction of curcumin with silver nanocluster: A DFT study

Abstract

The molecular interaction between curcumin, a naturally occurring polyphenolic compound with numerous health benefits, and silver nanoclusters has been investigated using Density Functional Theory (DFT). Silver nanoclusters are of great interest due to their unique optical, electronic, and catalytic properties. Understanding the interaction between curcumin and silver nanoclusters at the molecular level is crucial for potential applications in drug delivery, bioimaging, and therapeutics. DFT calculations have been used to explain the experimental observation such as UV–visible and IR frequencies. A detailed elucidation on the density of state calculation has been reported explaining that curcumin not only serves as a reducing agent or stabilizing agent for silver nanoclusters but also activates the nanoparticle by reducing the band gap in silver nanoparticles.