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Understanding the Behavior of the Above-Room-Temperature Molecular Ferroelectric 5,6-Dichloro-2-methylbenzimidazole Using Symmetry Adapted Distortion Mode Analysis

Liu, Huiyu; Zhang, Weiguo; Halasyamani, P. Shiv; Stokes, Harold T.; Campbell, Branton J.; Evans, John S.O.; Evans, Ivana Radosavljevic

Understanding the Behavior of the Above-Room-Temperature Molecular Ferroelectric 5,6-Dichloro-2-methylbenzimidazole Using Symmetry Adapted Distortion Mode Analysis Thumbnail


Authors

Huiyu Liu

Weiguo Zhang

P. Shiv Halasyamani

Harold T. Stokes

Branton J. Campbell

Ivana Radosavljevic Evans



Contributors

Abstract

The exploitable properties of many functional materials are intimately linked with symmetry-changing phase transitions. These include properties such as ferroelectricity, second harmonic generation, conductivity, magnetism and many others. We describe a new symmetry-inspired method for systematic and exhaustive evaluation of the symmetry changes possible in molecular systems using molecular distortion modes, and how different models can be automatically tested against diffraction data. The method produces a quantitative structural landscape from which the most appropriate structural description of a child phase can be chosen. It can be applied to any molecular or molecular-fragment containing material where a (semi) rigid molecule description is appropriate. We exemplify the method on 5,6-dichloro-2-methylbenzimidazole (DC-MBI), an important molecular ferroelectric. We show that DC-MBI undergoes an unusual symmetry-lowering transition on warming from orthorhombic Pca21 (T ≲ 400 K) to monoclinic Pc. Contrary to expectations, the high temperature phase of DC-MBI remains polar.

Citation

Liu, H., Zhang, W., Halasyamani, P. S., Stokes, H. T., Campbell, B. J., Evans, J. S., & Evans, I. R. (2018). Understanding the Behavior of the Above-Room-Temperature Molecular Ferroelectric 5,6-Dichloro-2-methylbenzimidazole Using Symmetry Adapted Distortion Mode Analysis. Journal of the American Chemical Society, 140(41), 13441-13448. https://doi.org/10.1021/jacs.8b08591

Journal Article Type Article
Acceptance Date Sep 19, 2018
Online Publication Date Sep 19, 2018
Publication Date Oct 17, 2018
Deposit Date Oct 15, 2018
Publicly Available Date Mar 28, 2024
Journal Journal of the American Chemical Society
Print ISSN 0002-7863
Electronic ISSN 1520-5126
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 140
Issue 41
Pages 13441-13448
DOI https://doi.org/10.1021/jacs.8b08591

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Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of the American Chemical Society, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/jacs.8b08591.





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