PhonoMOF - Understanding and Engineering Phonon Properties for Controlling Mechanical and Thermal Characteristics in Metal-Organic Frameworks

Metal-organic frameworks (MOFs) are an emerging class of materials often showing surprising properties like negative thermal expansion and negative Poisson’s ratios. The porous frameworks consisting of heavy metal centres connected by organic linkers often have internal surface areas of several thousand square metres per gram. Besides more traditional applications of MOFs (gas adsorption and separation, catalysis) exploiting the huge amounts of internal surface area, a more recent trend is to integrate MOFs into functional devices. However, design of that kind requires an in-depth understanding of the fundamental relations between the structure of a MOF and its mechanical, electrical, thermal, etc. characteristics. Therefore, the aim of the project will be to shed light on the mechanical and thermal properties, which can be conveniently described within the phonon picture of crystalline matter. Beyond that, a combined approach of theoretical and experimental techniques will be applied to study also anharmonic effects such as the thermal expansion coefficients as a function of structural components.