Combined DFT/FTIR structural studies of monodispersed PVP/Gold and silver nano particles

Nano-particles of two Nobel metals, namely, (silver and gold) were prepared and used as a dopant in polyvinyl pyrrolidone (PVP) polymeric matrix by the simple casting technique. Prepared samples examined theoretically using density functional theory (DFT) and experimentally with Fourier transform infrared (FTIR) and (UV/Vis) spectroscopy. DFT calculations and FTIR experimental results shows the persistence of the characteristic bands of polymeric network in their positions while pyrrolidinone adsorbed both silver and gold colloid surfaces preferably via the non-bonding electrons of the carbonyl group. UV/Vis experimental data was employed to calculate the optical energy gap of pristine and doped samples. Optical band gap and particle size were calculated and is in agreement with the results obtained from TEM data. Transmission electron microscopy shows that the prepared silver and gold nanoparticles were mono dispersed within the polymeric matrix. - Highlights: • Nano-particles of two Nobel metals, namely, (silver and gold) were prepared. • Polyvinyl pyrrolidone polymeric matrix doped with nobel metal were prepared via casting technique. • Prepared samples investigated via combined (DFT) and (FTIR). • Transmission electron microscopy shows monodispersed nanoparticles