Assembly of nanocrystal clusters by solvent evaporation: icosahedral order and the breakdown of the Maxwell regime.

We carry out molecular dynamics simulations of N gold alkylthiolated nanocrystals (0 ≤ N ≤ 29) contained 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 follow 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).

Many Body Effects and Icosahedral Order in Superlattice Self-Assembly.

We elucidate how nanocrystals "bond" to form ordered structures. For that purpose we consider nanocrystal configurations consisting of regular polygons and polyhedra, which are the motifs that constitute single component and binary nanocrystal superlattices, and simulate them using united atom models. We compute the free energy and quantify many body effects, i.