Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 114, Issue 39, Pages 16181-16186Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp103212z
Keywords
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Funding
- Australian Government
- Australian Institute of Nuclear Science and Engineering
- Danish Strategic Research Council (Center for Energy Materials)
- Danish National Research Foundation (Center for Materials Crystallography)
- Danish Research Council for Nature and Universe (Danscatt)
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Multi-temperature X-ray diffraction studies show that twisting, rotation, and libration cause negative thermal expansion (NTE) of the nanoporous metal-organic framework MOF-5, Zn4O(1,4-benzenedicarboxylate)(3). The near-linear lattice contraction is quantified in the temperature range 80-500 K using synchrotron powder X-ray diffraction. Vibrational motions causing the abnormal expansion behavior are evidenced by shortening of certain interatomic distances with increasing temperature according to single-crystal X-ray diffraction on a guest-free crystal over a broad temperature range. Detailed analysis of the atomic positional and displacement parameters suggests two contributions to cause the effect: (1) local twisting and vibrational motion of the carboxylate groups and (2) concerted transverse vibration of the linear linkers. The vibrational mechanism is confirmed by calculations of the dynamics in a molecular fragment of the framework.
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