Functional materials discovery using energy–structure–function maps

Angeles Pulido, Linjiang Chen, Tomasz Kaczorowski, Daniel Holden, Marc A. Little, Samantha Y. Chong, Benjamin J. Slater, David P. McMahon, Baltasar Bonillo, Chloe J. Stackhouse, Andrew Stephenson, Christopher M. Kane, Rob Clowes, Tom Hasell, Andrew I. Cooper and Graeme M. Day ()
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Angeles Pulido: Computational Systems Chemistry, School of Chemistry, University of Southampton
Linjiang Chen: University of Liverpool
Tomasz Kaczorowski: University of Liverpool
Daniel Holden: University of Liverpool
Marc A. Little: University of Liverpool
Samantha Y. Chong: University of Liverpool
Benjamin J. Slater: University of Liverpool
David P. McMahon: Computational Systems Chemistry, School of Chemistry, University of Southampton
Baltasar Bonillo: University of Liverpool
Chloe J. Stackhouse: University of Liverpool
Andrew Stephenson: University of Liverpool
Christopher M. Kane: University of Liverpool
Rob Clowes: University of Liverpool
Tom Hasell: University of Liverpool
Andrew I. Cooper: University of Liverpool
Graeme M. Day: Computational Systems Chemistry, School of Chemistry, University of Southampton

Nature, 2017, vol. 543, issue 7647, 657-664

Abstract: Abstract Molecular crystals cannot be designed in the same manner as macroscopic objects, because they do not assemble according to simple, intuitive rules. Their structures result from the balance of many weak interactions, rather than from 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 that describe the possible structures and properties that are available to a candidate molecule. Using these maps, we identify a highly porous solid, which has the lowest density reported for a molecular crystal so far. Both the structure of the crystal and its physical properties, such as methane storage capacity and guest-molecule selectivity, are predicted using the molecular structure 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.

Date: 2017
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DOI: 10.1038/nature21419

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