Interaction between capped tetrahedral gold nanocrystals: dependence on effective softness

Abstract

Atomistic molecular dynamics simulations are performed to explore the interaction between two alkylthiol-capped tetrahedral gold nanocrystals (NCs) in a vacuum. The results highlight the influential role of the effective softness of the ligated NCs, i.e. the ratio of the ligand length to the core size. For sufficiently large softness, the relatively long ligand molecules round the shape of the NCs, causing their interaction to be nearly isotropic. For small effective softness, the relative shortness of the ligand molecules leads to a geometrically asymmetric morphology of the NCs, so that the interaction is orientation-dependent and is the strongest when the two NCs face each other with (111) facets. These findings are helpful for the understanding of interaction and structure formation in superlattices self-assembled from non-spherical ligand-capped NCs.