Abstract
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) |
|---|---|
| Original language | English |
| Pages (from-to) | 7501 - 7503 |
| Number of pages | 2 |
| Journal | Angewandte Chemie - International Edition |
| Volume | 49 |
| DOIs | |
| Publication status | Published - 2010 |