Simulating Synthesis of Metal Nanorods, Nanoplates, and Nanoframes by Self-Assembly of Nanoparticle Building Blocks

Abstract

A general synthesis strategy to prepare metal nanostructures by self-assembly was proposed by molecular dynamics (MD) simulation. In this simulating synthesis strategy, the metal nanostructures were generated by the self-assembly of the amorphous nanoparticles with the attractive forces of the nanoparticle−nanoparticle interactions by the annealing MD method at high temperatures, and finally, the resulting amorphous metal nanostructures were cooled to 10 K, which could resemble the nanoparticle self-assembly in experiment. By using the simulating synthesis, we obtained the full atomistic models of the shape-controlled metal nanostructures, including Au, Ag−Au, and beaded Ag−Cu nanorods, triangular and hexagonal Ag nanoplates, triangular Ag−Au and hexagonal Au, cubic hollow Fe, and Ag−Au nanoframes. It is found that these models are in good agreement with the experimental results. Moreover, we predicted a new metal nanostructure, Au nanoporous framework architecture, which has not been reported in experime...