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ANSTO Publications Online >
Journal Publications >
Journal Articles >
Please use this identifier to cite or link to this item:
http://apo.ansto.gov.au/dspace/handle/10238/2742
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| Title: | Elucidating negative thermal expansion in MOF-5. |
| Authors: | Lock, N Wu, Y Christensen, M Cameron, LJ Peterson, VK Bridgeman, AJ Kepert, CJ Iversen, BB |
| Keywords: | X-Ray Diffraction Thermal Expansion Monocrystals Lattice Parameters Vibrational States Contraction |
| Issue Date: | 7-Oct-2010 |
| Publisher: | American Chemical Society |
| Citation: | Lock, N., Wu, Y., Christensen, M., Cameron, L. J., Peterson, V. K., Bridgeman, A. J., et al. (2010). Elucidating negative thermal expansion in MOF-5. Journal of Physical Chemistry C, 114(39), 16181-16186. |
| Abstract: | 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. © 2010, American Chemical Society |
| URI: | http://dx.doi.org/10.1021/jp103212z http://apo.ansto.gov.au/dspace/handle/10238/2743 |
| ISSN: | 1932-7447 |
| Appears in Collections: | Journal Articles Journal Articles |
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