Description
Metal-organic frameworks (MOFs) are a new class of materials which show a great promise as, for instance, nanoscale sensors, nanodampers, and nanoshock absorbers. We will examine a particular subset of these MOFs: the MIL-53 series with different linker functionalizations. A characteristic feature of these MOFs is that external stimuli such as temperature can trigger reversible phase changes. In a previous study, we pioneered the study of this breathing behavior by constructing free energy profiles with the aid of a fully quantum mechanical description. In this proposal, we aim to further expand our knowledge of the breathing
behavior by studying the effect of temperature and linker functionalization. A full understanding of these effects on the free energy profiles are essential to determine the interesting materials for future practical applications.
