Origins of elasticity in molecular materials

Abstract

Elasticity is ubiquitous and produces a spontaneously reversible response to applied stress1. Despite the utility and importance of this property in regard to scientific and engineering applications, the atomic-scale location of the force that returns an object to its original shape remains elusive in molecular crystals. Here we use a series of density functional theory calculations to locate precisely where the energy is stored when single crystals of three molecular materials are placed under elastic stress. We show for each material that different intermolecular interactions are responsible for the restoring force under both expansive and compressive strain. These findings provide insight into the elastic behaviour of crystalline materials that is needed for more efficient design of flexible technologies and future smart devices. Elasticity is ubiquitous in everyday life, but the molecular origin of the restoring force remains elusive. Here the authors use a series of density functional theory calculations to understand how interaction energies change as a result of the bending of molecular crystals.