Predictions of new crystalline states for assemblies of nanoparticles: Perovskite analogues and 3-D arrays of self-assembled nanowires

A genetic search algorithm for optimizing the packing density of self-assembled multicomponent crystals of nanoparticles predicts several new structures with stoichiometries of AB (fused spheres), ABC₂, ABC ₃, ABC₄ and AB₂C₂. These new structures have hierarchical layered or linear arrangements that could be useful for functional self-assembled systems. For example, the fused-sphere binary crystal assembles with zigzag rows of parallel nanowires. The genetic search suceeds while a comparable stochastic algorithm fails to find any structures better than the well-known unary or binary phase-separated systems.