Molecular dynamics simulation of interparticle spacing and many-body effect in gold supracrystals

Interparticle spacing in supracrystals is a crucial parameter for photoelectric applications as it dominates the transport rates between neighboring nanoparticles (NPs). Based on large-scale molecular dynamics simulations, we calculate interparticle spacing in alkylthiol-stabilized gold supracrystals as a function of the NP size, ligand length and external pressure. The repulsive many-body interactions in the supracrystals are also quantified by comparing the interparticle spacing with that between two individual NPs at equilibrium. Our results are consistent with available experiments, and are expected to help precise control of interparticle spacing in supracrystal devices.