Large-scale influence of defect bonds in geometrically constrained self-assembly.

Recently, the importance of higher-order interactions in the physics of quantum systems and nanoparticle assemblies has prompted the exploration of new classes of networks that grow through geometrically constrained simplex aggregation. Based on the model of chemically tunable self-assembly of simplexes [Šuvakov et al., Sci. Rep. 8, 1987 (2018)2045-232210.1038/s41598-018-20398-x], here we extend the model to allow the presence of a defect edge per simplex. Using a wide distribution of simplex sizes (from edges, triangles, tetrahedrons, etc., up to 10-cliques) and various chemical affinity parameters, we investigate the magnitude of the impact of defects on the self-assembly process and the emerging higher-order networks. Their essential characteristics are treelike patterns of defect bonds, hyperbolic geometry, and simplicial complexes, which are described using the algebraic topology method. Furthermore, we demonstrate how the presence of patterned defects can be used to alter the structure of the assembly after the growth process is complete. In the assemblies grown under different chemical affinities, we consider the removal of defect bonds and analyze the progressive changes in the hierarchical architecture of simplicial complexes and the hyperbolicity parameters of the underlying graphs. Within the framework of cooperative self-assembly of nanonetworks, these results shed light on the use of defects in the design of complex materials. They also provide a different perspective on the understanding of extended connectivity beyond pairwise interactions in many complex systems.