A theoretical study of size and temperature dependent morphology transformations in gold nanoparticles

Using a newly developed gold Embedded Atom Model potential we conducted molecular dynamics simulations of inert gas aggregation type nanoparticle growth to investigate morphology transformations during the growth process. Our simulations reveal a size and temperature dependent mechanism whereby nanoparticles of Marks decahedron (m-Dh) morphology are transformed to icosahedron (Ih) nanoparticles via a solid-state process. The findings provide a theoretical explanation for recent experimental population statistics of gold nanoparticles produced by inert gas aggregation methods and may assist in developing methods for producing highly uniform nanoparticle morphologies.