Gold nanoparticles have attracted a lot of attention especially for their applications in the medical field. The mechanism for the synthesis of gold nanoparticles has been successful using different stabilizing agent to control the size of the nanoparticles. Yet, little is known about the mechanism of its synthesis or its binding to protein molecules. A proposed mechanism for the synthesis of gold nanoparticles (AU NPs) from the reaction of gold tetrachloride and sodium citrate is under study. The synthesis is described by a three step mechanism involving multiple intermediates and transition states. The geometries and energies of all structures involved are determined through computational calculations, using the Gaussian program, and employing the Density Functional (DFT) level of theory with a LANL2Z and 6-31G set. So far, the geometries and energies of the starting structures and intermediates of the first two steps have been identified and are now currently working optimizing the remaining geometries and locating the transition states. The results may elucidate the reason behind the stability of the gold nanoparticles.

DFT calculation investigating the mechanism for the synthesis of nano gold

250th National Meeting (2015)

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