Probing the structural properties of the water solvation shell around gold nanoparticles: A computational study

While subjected to radiation, gold nanoparticles (GNPs) have been shown enhance the production of radicals when added aqueous solutions. It has proposed that arrangement water solvation layers near water–gold interface plays a significant role. As such, structural and electronic properties first layer surrounding GNPs varying sizes were compared bulk using classical molecular dynamics quantum semi-empirical methods. Classical was used understand change in macroscopic presence different GNP, as well by including salt ions. The analysis these led conclusion larger induce rearrangement molecules form 2D hydrogen-bond network at interface. Quantum methods employed nature interaction between along with orientation vibrational density states. stretching region states found extend into higher wavenumber region, size GNP increases. This extension represents dangling interface, result reorientation shell. multi-level study suggests increasing sizes, shell undergoes maximize water–water interactions water–GNP interactions.