Dimensionality and design of isotropic interactions that stabilize honeycomb, square, simple cubic, and diamond lattices

Abstract

We use inverse methods of statistical mechanics and computer simulations to investigate whether an isotropic interaction designed to stabilize a given two-dimensional (2D) lattice will also favor an analogous three-dimensional (3D) structure, and vice versa. Specifically, we determine the 3D ordered lattices favored by isotropic potentials optimized to exhibit stable 2D honeycomb (or square) periodic structures, as well as the 2D ordered structures favored by isotropic interactions designed to stabilize 3D diamond (or simple cubic) lattices. We find a remarkable `transferability' of isotropic potentials designed to stabilize analogous morphologies in 2D and 3D, irrespective of the exact interaction form, and we discuss the basis of this cross-dimensional behavior. Our results suggest that the discovery of interactions that drive assembly into certain 3D periodic structures of interest can be assisted by less computationally intensive optimizations targeting the analogous 2D lattices.

22 pages (preprint version; includes supplementary information), 5 figures, 3 tables

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• Effective potentials induced by mixtures of patchy and hard co-solutes
• Free-Energy Functional Approach to Inverse Problems for Self-Assembly of Three-Dimensional Crystals