Targeted Discovery of Low-Coordinated Crystal Structures Using Highly Tunable Particle Interactions

Self-assembled soft-matter crystal structures have the potential to exhibit structural variety that vastly exceeds that of atomic-scale structures, mainly due to their highly tunable particle interactions. In simulation, particles interacting <i>via </i>simple, isotropic pair potentials have been shown to self-assemble into a wide range of crystal structures, yet how the shape of the interaction potential influences the resulting structure is still poorly understood. To search for new crystal structures, we have developed a new functional form for the interaction potential in which all energy wells and maxima can be tuned independently. Through targeted searches in a high-dimensional parameter space, we discover 20 new crystal structures, 14 of which are low-coordinated with average coordination environments ranging from 2 to 7 nearest neighbors. We will present specific characteristics of these structures, as well as general trends of the investigated systems. Our findings highlight the structural diversity of soft condensed matter that can potentially be used to design new soft materials with functional properties.