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Molecular Origin of Positive and Negative Electromechanical Response in Hydrogen-Bonded Systems

preprint
submitted on 06.10.2019 and posted on 10.10.2019 by Keith Werling, Daniel Lambrecht, Geoffrey Hutchison
Hydrogen bonds, ubiquitous in organic and biological materials, involve weak electrostatic interactions, which can geometrically distort in response to an applied electric field. This electromechanical response is a key component in a range of piezoelectric materials in applications including energy harvesting and sensing. In this work, we apply electronic structure methods across a combinatorial pool of over 218 hydrogen-bonded dimers to examine the connection between the electrostatics, potential energy surface, and the resulting electromechanical response. Strikingly, while inorganic piezomaterials typically exhibit positive piezo response, expanding in response to an applied field, we find that hydrogen bonding interactions instead typically exhibit negative response, contracting due to the local electrostatics between the hydrogen bond donor and acceptor functional groups.

Funding

NSF DMR-1608725

NSF CHE-1836552

History

Email Address of Submitting Author

geoffh@pitt.edu

Institution

University of Pittsburgh

Country

United States

ORCID For Submitting Author

0000-0002-1757-1980

Declaration of Conflict of Interest

No conflict of interest

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