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Origin and structure of polar domains in doped molecular crystals

Doping is a primary tool for the modification of the properties of materials. Occlusion of guest molecules in crystals generally reduces their symmetry by the creation of polar domains, which engender polarization and pyroelectricity in the doped crystals. Here we describe a molecular-level determin...

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Autores principales: Meirzadeh, E., Azuri, I., Qi, Y., Ehre, D., Rappe, A. M., Lahav, M., Kronik, L., Lubomirsky, I.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5105173/
https://www.ncbi.nlm.nih.gov/pubmed/27824050
http://dx.doi.org/10.1038/ncomms13351
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author Meirzadeh, E.
Azuri, I.
Qi, Y.
Ehre, D.
Rappe, A. M.
Lahav, M.
Kronik, L.
Lubomirsky, I.
author_facet Meirzadeh, E.
Azuri, I.
Qi, Y.
Ehre, D.
Rappe, A. M.
Lahav, M.
Kronik, L.
Lubomirsky, I.
author_sort Meirzadeh, E.
collection PubMed
description Doping is a primary tool for the modification of the properties of materials. Occlusion of guest molecules in crystals generally reduces their symmetry by the creation of polar domains, which engender polarization and pyroelectricity in the doped crystals. Here we describe a molecular-level determination of the structure of such polar domains, as created by low dopant concentrations (<0.5%). The approach comprises crystal engineering and pyroelectric measurements, together with dispersion-corrected density functional theory and classical molecular dynamics calculations of the doped crystals, using neutron diffraction data of the host at different temperatures. This approach is illustrated using centrosymmetric α-glycine crystals doped with minute amounts of different L-amino acids. The experimentally determined pyroelectric coefficients are explained by the structure and polarization calculations, thus providing strong support for the local and global understanding of how different dopants influence the properties of molecular crystals.
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spelling pubmed-51051732016-11-18 Origin and structure of polar domains in doped molecular crystals Meirzadeh, E. Azuri, I. Qi, Y. Ehre, D. Rappe, A. M. Lahav, M. Kronik, L. Lubomirsky, I. Nat Commun Article Doping is a primary tool for the modification of the properties of materials. Occlusion of guest molecules in crystals generally reduces their symmetry by the creation of polar domains, which engender polarization and pyroelectricity in the doped crystals. Here we describe a molecular-level determination of the structure of such polar domains, as created by low dopant concentrations (<0.5%). The approach comprises crystal engineering and pyroelectric measurements, together with dispersion-corrected density functional theory and classical molecular dynamics calculations of the doped crystals, using neutron diffraction data of the host at different temperatures. This approach is illustrated using centrosymmetric α-glycine crystals doped with minute amounts of different L-amino acids. The experimentally determined pyroelectric coefficients are explained by the structure and polarization calculations, thus providing strong support for the local and global understanding of how different dopants influence the properties of molecular crystals. Nature Publishing Group 2016-11-08 /pmc/articles/PMC5105173/ /pubmed/27824050 http://dx.doi.org/10.1038/ncomms13351 Text en Copyright © 2016, The Author(s) http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article's Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
spellingShingle Article
Meirzadeh, E.
Azuri, I.
Qi, Y.
Ehre, D.
Rappe, A. M.
Lahav, M.
Kronik, L.
Lubomirsky, I.
Origin and structure of polar domains in doped molecular crystals
title Origin and structure of polar domains in doped molecular crystals
title_full Origin and structure of polar domains in doped molecular crystals
title_fullStr Origin and structure of polar domains in doped molecular crystals
title_full_unstemmed Origin and structure of polar domains in doped molecular crystals
title_short Origin and structure of polar domains in doped molecular crystals
title_sort origin and structure of polar domains in doped molecular crystals
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5105173/
https://www.ncbi.nlm.nih.gov/pubmed/27824050
http://dx.doi.org/10.1038/ncomms13351
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