Atomistic insight into the aggregation of [Au₂₅(SR)₁₈] ^q nanoclusters.

ABSTRACT: Atomically precise nanoclusters have been proven to give solid state aggregates with intriguing optical properties. However, the mechanism that regulates this aggregation remains unclear. Here, the aggregation of two Au₂₅ nanoclusters in solution is investigated through enhanced sampling molecular dynamics simulations. To understand how the free energy of the systems depends on the nanocluster features, calculations were performed on three nanocluster pairs which differ in charge states and substituent nature and dimension. Our results show that the choice of the ligands heavily affects the free energy profile of the systems when the structures are nearby and, in some cases, the formation of a dimeric phase is observed. This phase is particularly stable in long-chain substituted

SUBMITTER: Vanzan M 

PROVIDER: S-EPMC9417423 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature