Investigating the phases of MIL-53-type materials

Metal-Organic Frameworks (MOFs) are a new class of materials, which show a great promise as, for instance, nanoscale sensors. We will examine a particular subset: the MIL-53 series. A characteristic feature of these MOFs is that external stimuli such as temperature can trigger a reversible change into another phase of the material. Due to the large number of atoms in the unit cell, most previous computational studies were limited to approximate methods (e.g. force fields), unable in capturing the details that govern the behaviour of these crystals. We propose a plan to tackle this problem at the level of quantum mechanical methods. A full understanding of the underlying mechanism is essential for future practical applications.