Elastic Origins of Molecular Crystals

Abstract

The report combines experimental data and linear extrapolation structure calculation results to simulate the changes in intermolecular interactions energy in crystals using dimers, accurately locating the energy storage positions of bis(acetylacetonate) copper (II) [CuL¹₂] and two other single crystals ([CuL²₂] and [CuL³₂]) under elastic stress and revealing the origin of elastic recovery force.

Keywords

elastic origin / energy dissipation mechanism / flexible electronics / molecular crystals

References

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[2] A. J. Thompson, B. S. K. Chong, E. P. Kenny, et al., “Origins of Elasticity in Molecular Materials,” Nature Materials 24 (2025): 356-360.

[3] A. J. Thompson, J. A. Powell, J. N. Melville, et al., “Crystals of Aliphatic Derivatives of [Cu(acac)₂] Have Distinct Atomic-Scale Mechanisms of Bending,” Small 19 (2023): 2207431.

[4] C. Wei, L. Bai, X. An, et al., “Atomic-Resolved Hierarchical Structure of Elastic π-Conjugated Molecular Crystal for Flexible Organic Photonics,” Chemistry 8 (2022): 1427-1441.

[5] R. Devarapalli, S. B. Kadambi, C.-T. Chen, et al., “Remarkably Distinct Mechanical Flexibility in Three Structurally Similar Semiconducting Organic Crystals Studied by Nanoindentation and Molecular Dynamics,” Chemistry of Materials 31 (2019): 1391-1402.

RIGHTS & PERMISSIONS

2025 The Author(s). Aggregate published by SCUT, AIEI, and John Wiley & Sons Australia, Ltd.