Flexibility in a Metal–Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)
Breathtaking MOFs: DFT calculations reveal that the exceptional, thermally induced density change of the metal–organic framework MIL53(Al) is controlled by a competition between short- and long-range interactions and entropic factors. As shown in the picture (C green, Al cyan, O red, H white), dispe...
| Main Authors: | , , , , , , , , |
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| Format: | Journal Article |
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Wiley-VCH Verlag GMBH
2010
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/9088 |
| _version_ | 1848745847774248960 |
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| author | Walker, A. Civalleri, B. Slater, B. Mellot-Draznieks, C. Corà, F. Zicovich-Wilson, C.M. Román-Pérez, G. Soler, J. Gale, Julian |
| author_facet | Walker, A. Civalleri, B. Slater, B. Mellot-Draznieks, C. Corà, F. Zicovich-Wilson, C.M. Román-Pérez, G. Soler, J. Gale, Julian |
| author_sort | Walker, A. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Breathtaking MOFs: DFT calculations reveal that the exceptional, thermally induced density change of the metal–organic framework MIL53(Al) is controlled by a competition between short- and long-range interactions and entropic factors. As shown in the picture (C green, Al cyan, O red, H white), dispersive interactions between the phenyl rings are responsible for stabilizing a narrow-pore form at low temperature. At 325–375 K, vibrational entropy causes the structure to expand markedly, permitting large volumes of light gases to be adsorbed. |
| first_indexed | 2025-11-14T06:23:52Z |
| format | Journal Article |
| id | curtin-20.500.11937-9088 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:23:52Z |
| publishDate | 2010 |
| publisher | Wiley-VCH Verlag GMBH |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-90882017-09-13T14:48:44Z Flexibility in a Metal–Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al) Walker, A. Civalleri, B. Slater, B. Mellot-Draznieks, C. Corà, F. Zicovich-Wilson, C.M. Román-Pérez, G. Soler, J. Gale, Julian metal–organic frameworks dispersion interactions density functional calculations scaffold breathing gas adsorption Breathtaking MOFs: DFT calculations reveal that the exceptional, thermally induced density change of the metal–organic framework MIL53(Al) is controlled by a competition between short- and long-range interactions and entropic factors. As shown in the picture (C green, Al cyan, O red, H white), dispersive interactions between the phenyl rings are responsible for stabilizing a narrow-pore form at low temperature. At 325–375 K, vibrational entropy causes the structure to expand markedly, permitting large volumes of light gases to be adsorbed. 2010 Journal Article http://hdl.handle.net/20.500.11937/9088 10.1002/anie.201002413 Wiley-VCH Verlag GMBH restricted |
| spellingShingle | metal–organic frameworks dispersion interactions density functional calculations scaffold breathing gas adsorption Walker, A. Civalleri, B. Slater, B. Mellot-Draznieks, C. Corà, F. Zicovich-Wilson, C.M. Román-Pérez, G. Soler, J. Gale, Julian Flexibility in a Metal–Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al) |
| title | Flexibility in a Metal–Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al) |
| title_full | Flexibility in a Metal–Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al) |
| title_fullStr | Flexibility in a Metal–Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al) |
| title_full_unstemmed | Flexibility in a Metal–Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al) |
| title_short | Flexibility in a Metal–Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al) |
| title_sort | flexibility in a metal–organic framework material controlled by weak dispersion forces: the bistability of mil-53(al) |
| topic | metal–organic frameworks dispersion interactions density functional calculations scaffold breathing gas adsorption |
| url | http://hdl.handle.net/20.500.11937/9088 |