Metal-organic frameworks take on new structure

Distinguishing Metal–Organic Frameworks

We consider two metal-organic frameworks as identical if they share the same bond network respecting the atom types. An algorithm is presented that decides whether two metal-organic frameworks are the same. It is based on distinguishing structures by comparing a set of descriptors that is obtained from the bond network. We demonstrate our algorithm by analyzing the CoRe MOF database of DFT opti...

Ferroelectric metal-organic frameworks.

Xuan Zhang Advisor: Prof. Kim R. Dunbar Apr. 16, 2012 Room 2102 Ever since its appearance about 17 years ago, 1 the term Metal-Organic Frameworks (MOFs) has been gaining tremendous attention in chemistry and crystal engineering because of the fascinating solid state materials it pertains to. These MOFs, also known as porous coordination polymers (PCPs) are characterized by their high porosity, ...

Metal-organic frameworks: the pressure is on.

Metal-organic frameworks (MOFs) demonstrate a wide variety of behavior in their response to pressure, including anomalous mechanical properties, negative linear compressibility, pressure-induced crystal-to-crystal and crystal-to-amorphous structural transitions. The discovery of framework materials combining novel pressure responses and high mechanical stability is key in the quest for applicat...

On the flexibility of metal-organic frameworks.

Occasional, large amplitude flexibility in metal-organic frameworks (MOFs) is one of the most intriguing recent discoveries in chemistry and material science. Yet, there is at present no theoretical framework that permits the identification of flexible structures in the rapidly expanding universe of MOFs. Here, we propose a simple method to predict whether a MOF is flexible, based on treating i...

Metal-organic frameworks: structure, properties, methods of synthesis and characterization