Description
Metal-Organic Frameworks (MOFs) are a new and important class of porous materials with a wide range of possible industrial applications. Due to their large pore volume, they present materials with enormous “surface-area to volume” ratio, making them of great interest for catalysis, gas-storage, and also sensing applications.
In case of the latter type of applications, the sensing aspect often results in a modification of the electronic and/or magnetic structure of the host material.
In this project, we will investigate the stability of different magnetic configurations of MIL-47/53 type MOFs, to assess the viability of these frameworks as magnetic sensors. The main focus will go the MIL-47/53 type MOFs with experimentally known magnetic transition(s). Although, such transitions are known, no ab-initio quantum mechanical studies of these aspects have yet been performed for the MOFs studied in this project. Because the MOFs of interest are also part of the class breathing
MOFs, the relation between the magnetic configuration (more specifically the intra-and inter-chain coupling terms) and the large-pore/narrow-pore geometry are of interest (application as pressure sensor).
By investigating the variation of the magnetic stability as function of the metal-centre in the MOF (e.g. Sc-Ti-V-Cr) it becomes possible to predict/propose suitable metal centres for specific sensing applications.
