Assembly of Nanocrystal Clusters by Solvent Evaporation: Icosahe- dral Order and the Breakdown of the Maxwell Regime
We carry molecular dynamics simulations of N gold alkylthiolated nanocrystals (0 ≤ N ≤ 29) con- tained in liquid droplets of octane, nonane and decane coexisting with its vapor. The equilibrium structures that result when all the solvent dries up consist of highly symmetric nanocrystal clusters with different degrees of icosahedral order that are thoroughly characterized. We show that the relaxation times follows two regimes, a first for small nanocrystal packing fraction, dominated by the diffusion of vapor molecules (Maxwell regime, relaxation times independent of N) and another, for larger packing fractions, where the solvent diffuses through the cluster (with relaxation times growing like N2/3). We discuss the connection to the assembly of superlattices, prediction of lattice constants and evaporation models.