Remarkably Distinct Mechanical Flexibility in Three Structurally Similar Semiconducting Organic Crystals Studied by Nanoindentation and Molecular Dynamics
Name
2019_RemarkablyDistinctMechanicalFlexibilityinThreeStructurallySimilarSemiconductingOrganicCrystalsStudiedbyNanoindentationandMolecularDynamics.pdf
Description
Accepted version
Size
1.02 MB
Format
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Checksum (MD5)
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Author(s)
Devarapalli, Ramesh
Kadambi, Sourabh Bhagwan
Chen, Chun-Teh
Krishna, Gamidi Rama
Kammari, Bal Raju
Buehler, Markus J
Ramamurty, Upadrasta
Reddy, C. Malla
Date Issued
January 2019
Journal
Chemistry of Materials
Publisher
American Chemical Society (ACS)
Citation
Devarapalli, Ramesh et al., "Remarkably Distinct Mechanical Flexibility in Three Structurally Similar Semiconducting Organic Crystals Studied by Nanoindentation and Molecular Dynamics." Chemistry of Materials 31, 4 (February 2019): p. 1391–1402 doi. 10.1021/acs.chemmater.8b04800 ©2019 Authors
Version
Author's final manuscript
Abstract
Distinct macroscopic mechanical responses of the three crystals of naphthalene diimide derivatives, 1Me, 1Et, and 1nPr, studied here are very intriguing because their molecular structures are very similar, with the difference only in the alkyl chain length. Among the three crystals examined, 1Me shows highly plastic bending nature, 1Et shows elastic flexibility, and 1nPr is brittle. A detailed investigation by nanoindentation and molecular dynamics (MD) simulations allowed us to correlate their distinct mechanical responses with the way the weak interactions pack in crystal structures. The elastic modulus (E) of 1Me is nearly an order of magnitude lower than that of 1Et, whereas hardness (H) is less than half. The low values of E and H of 1Me indicate that these crystals are highly compliant and offer a low resistance to plastic flow. As the knowledge of hardness and elastic modulus of molecular crystals alone is insufficient to capture their macroscopic mechanical deformation nature, that is, elastic, brittle, or plastic, we have employed three-point bending tests using the nanoindentation technique. This allowed a quantitative evaluation of flexibility of the three mechanically distinct semiconducting molecular crystals, which is important for designing larger-scale applications; these were complemented with detailed MD simulations. The elastic 1Et crystals showed remarkable flexibility even after 1000 cycles. The results emphasize that the alkyl side chains in functional organic crystals may be exploited for tuning their self-assembly as well as their mechanical properties. Hence, the study has broad implications, for example, in crystal engineering of various flexible, ordered molecular materials. ©2019 American Chemical Society.
MIT Department
Massachusetts Institute of Technology. Laboratory for Atomistic and Molecular Mechanics
Massachusetts Institute of Technology. Department of Civil and Environmental Engineering
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DOI of Published Version
https://doi.org/10.1021/ACS.CHEMMATER.8B04800
