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Functional materials discovery using energy–structure–function maps

Functional materials discovery using energy–structure–function maps
Functional materials discovery using energy–structure–function maps
Molecular crystals cannot be designed like macroscopic objects because they do not assemble according to simple, intuitive rules. Their structure results from the balance of many weak interactions, unlike the strong and predictable bonding patterns found in metal–organic frameworks and covalent organic frameworks. Hence, design strategies that assume a topology or other structural blueprint will often fail. Here, we combine computational crystal structure prediction and property prediction to build energy–structure–function maps describing the possible structures and properties available to a candidate molecule. Using these maps, we identify a highly porous solid with the lowest density reported for a molecular crystal. Both crystal structure and physical properties, such as the methane storage capacity and guest selectivity, are predicted using the molecular diagram as the only input. More generally, energy–structure–function maps could be used to guide the experimental discovery of materials with any target function that can be calculated from predicted crystal structures, such as electronic structure or mechanical properties.
0028-0836
Pulido, Angeles
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Chen, Linjiang
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Kaczorowski, Tomasz
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Holden, Daniel
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Little, Marc A.
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Chong, Samantha Y.
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Slater, Benjamin J.
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Mcmahon, David P.
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Bonillo, Baltasar
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Stackhouse, Chloe J.
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Stephenson, Andrew
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Kane, Christopher M.
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Clowes, Rob
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Hasell, Tom
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Cooper, Andrew I.
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Day, Graeme M.
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Pulido, Angeles
df3fbbfe-b68e-4d3d-8a98-74cb2a0c7f06
Chen, Linjiang
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Kaczorowski, Tomasz
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Holden, Daniel
fb45b68f-c1d7-44a7-9ec9-eee0fc0373e8
Little, Marc A.
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Chong, Samantha Y.
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Slater, Benjamin J.
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Mcmahon, David P.
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Bonillo, Baltasar
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Stackhouse, Chloe J.
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Stephenson, Andrew
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Kane, Christopher M.
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Clowes, Rob
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Hasell, Tom
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Cooper, Andrew I.
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Day, Graeme M.
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Pulido, Angeles, Chen, Linjiang, Kaczorowski, Tomasz, Holden, Daniel, Little, Marc A., Chong, Samantha Y., Slater, Benjamin J., Mcmahon, David P., Bonillo, Baltasar, Stackhouse, Chloe J., Stephenson, Andrew, Kane, Christopher M., Clowes, Rob, Hasell, Tom, Cooper, Andrew I. and Day, Graeme M. (2017) Functional materials discovery using energy–structure–function maps. Nature. (doi:10.1038/nature21419).

Record type: Article

Abstract

Molecular crystals cannot be designed like macroscopic objects because they do not assemble according to simple, intuitive rules. Their structure results from the balance of many weak interactions, unlike the strong and predictable bonding patterns found in metal–organic frameworks and covalent organic frameworks. Hence, design strategies that assume a topology or other structural blueprint will often fail. Here, we combine computational crystal structure prediction and property prediction to build energy–structure–function maps describing the possible structures and properties available to a candidate molecule. Using these maps, we identify a highly porous solid with the lowest density reported for a molecular crystal. Both crystal structure and physical properties, such as the methane storage capacity and guest selectivity, are predicted using the molecular diagram as the only input. More generally, energy–structure–function maps could be used to guide the experimental discovery of materials with any target function that can be calculated from predicted crystal structures, such as electronic structure or mechanical properties.

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Accepted/In Press date: 20 January 2017
e-pub ahead of print date: 22 March 2017
Published date: 30 March 2017
Organisations: Computational Systems Chemistry

Identifiers

Local EPrints ID: 405004
URI: https://eprints.soton.ac.uk/id/eprint/405004
ISSN: 0028-0836
PURE UUID: baa33837-5b5b-4a9d-a503-8cb6d27707fe
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

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Date deposited: 25 Jan 2017 15:26
Last modified: 17 Sep 2019 05:05

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Contributors

Author: Angeles Pulido
Author: Linjiang Chen
Author: Tomasz Kaczorowski
Author: Daniel Holden
Author: Marc A. Little
Author: Samantha Y. Chong
Author: Benjamin J. Slater
Author: David P. Mcmahon
Author: Baltasar Bonillo
Author: Chloe J. Stackhouse
Author: Andrew Stephenson
Author: Christopher M. Kane
Author: Rob Clowes
Author: Tom Hasell
Author: Andrew I. Cooper
Author: Graeme M. Day ORCID iD

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