Elucidating negative thermal expansion in MOF-5

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dc.contributor.authorLock, Nen_AU
dc.contributor.authorWu, Yen_AU
dc.contributor.authorChristensen, Men_AU
dc.contributor.authorCameron, Len_AU
dc.contributor.authorPeterson, VKen_AU
dc.contributor.authorBridgeman, AJen_AU
dc.contributor.authorKepert, CJen_AU
dc.contributor.authorIversen, BBen_AU
dc.date.accessioned2010-10-24T23:43:59Zen_AU
dc.date.available2010-10-24T23:43:59Zen_AU
dc.date.issued2010-9-09en_AU
dc.date.statistics2010-10-07en_AU
dc.description.abstractMulti-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. © 2010, American Chemical Societyen_AU
dc.identifier.citationLock, N., Wu, Y., Christensen, M., Cameron, L. J., Peterson, V. K., Bridgeman, A. J., Kepert. C. J., & Iversen, B. B.. (2010). Elucidating negative thermal expansion in MOF-5. Journal of Physical Chemistry C, 114(39), 16181-16186. doi:10.1021/jp103212zen_AU
dc.identifier.govdoc2922en_AU
dc.identifier.issn1932-7447en_AU
dc.identifier.issue39en_AU
dc.identifier.journaltitleJournal of Physical Chemistry Cen_AU
dc.identifier.pagination16181-16186en_AU
dc.identifier.urihttp://dx.doi.org/10.1021/jp103212zen_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/2743en_AU
dc.identifier.volume114en_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectX-ray diffractionen_AU
dc.subjectThermal expansionen_AU
dc.subjectCrystal latticesen_AU
dc.subjectOscillation modesen_AU
dc.subjectAromaticsen_AU
dc.subjectCarboxylationen_AU
dc.titleElucidating negative thermal expansion in MOF-5en_AU
dc.typeJournal Articleen_AU
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