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Functional materials discovery using energy–structure–function maps

DOI: 10.1038/nature21419 DOI Help

Authors: Angeles Pulido (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 (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 (University of Southampton)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Nature , VOL 382

State: Published (Approved)
Published: March 2017
Diamond Proposal Number(s): 8728 , 12336

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.

Journal Keywords: Crystal engineering, crystal structure prediction, porous crystals

Subject Areas: Chemistry, Materials


Instruments: I11-High Resolution Powder Diffraction , I19-Small Molecule Single Crystal Diffraction

Other Facilities: Advanced Light Source

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