Pulido, A, Chen, L, Kaczorowski, T, Holden, D, Little, MA, Chong, SY ORCID: 0000-0002-3095-875X, Slater, BJ, McMahon, DP, Bonillo, B, Stackhouse, CJ et al (show 6 more authors)
(2017)
Functional materials discovery using energy–structure–function maps.
Nature, 543 (7647).
pp. 657-664.
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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.
Item Type: | Article |
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Uncontrolled Keywords: | materials chemistry, porous materials |
Depositing User: | Symplectic Admin |
Date Deposited: | 26 Jan 2017 10:21 |
Last Modified: | 19 Jan 2023 07:20 |
DOI: | 10.1038/nature21419 |
Related URLs: | |
URI: | https://livrepository.liverpool.ac.uk/id/eprint/3005394 |
Available Versions of this Item
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Functional materials discovery using energy–structure–function maps. (deposited 23 Jan 2017 09:22)
- Functional materials discovery using energy–structure–function maps. (deposited 26 Jan 2017 10:21) [Currently Displayed]