Topological properties of metal-organic frameworks

Effects of light on quantum phases and topological properties of two-dimensional Metal-organic frameworks

Periodically driven nontrivial quantum states open another door to engineer topological phases in solid systems by light. Here we show, based on the Floquet-Bloch theory, that the on-resonant linearly and circularly polarized infrared light brings in the exotic Floquet quantum spin Hall state and half-metal in two-dimensional Metal-organic frameworks (2D MOFs) because of the unbroken and broken...

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: structure, properties, methods of synthesis and characterization

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bulk modulus and linear thermal expansion coefficients for these materials, excluding those that they are not parametrized for. Force fields dev...