Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 39, Pages 21144-21152Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp01701c
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Funding
- NERC
- CrystalMaker Software Ltd.
- EPSRC [EP/F067496]
- UoE HPCx Ltd at the University of Edinburgh
- Cray Inc
- NAG Ltd
- Office of Science and Technology through EPSRC
- EPSRC [EP/F067496/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F067496/1] Funding Source: researchfish
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The mechanism of negative thermal expansion (NTE) in MOF-5 has been studied using a rigid unit mode analysis of the phonons responsible for NTE. In addition to confirming the role of the previously proposed optic 'trampoline mode' mechanism [Lock et al., Dalton Trans., 2013, 42, 1933-2320], we have identified a new acoustic mode mechanism that makes a major contribution to the macroscopic NTE of this framework.
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