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.
|Translated title of the contribution||Flexibility in a metal organic framework material controlled by weak dispersion forces: the bistability of MIL-53(Al)|
|Pages (from-to)||7501 - 7503|
|Number of pages||2|
|Journal||Angewandte Chemie - International Edition|
|Publication status||Published - 2010|