Deformation behavior of an amorphous zeolitic imidazolate framework - from a supersoft material to a complex organometallic alloy.

摘要: Zeolitic imidazolate frameworks (ZIFs)—a subset of metal–organic (MOFs)—have recently attracted immense attention. Many crystalline ZIFs (c-ZIFs) have highly porous zeolite structures that are ideal for molecular encapsulation. Recently emerging non-crystalline or amorphous (a-ZIFs) with a similar short-range order interest because they can be converted from c-ZIFs large-scale production. Here, we present computational study the deformation behavior unique a-ZIF model by simulating step-wise compression and expansion strains between −0.389 +0.376. An insulator-to-metal transition is observed at 51 GPa leading to multicomponent light alloy only 3.68 g (cm)−3. A high-density amorphous-to-amorphous phase due sudden formation N–N bond pairs. The systematic retains framework softness until it fractures high strain. Based on data, propose an empirical formula super-soft materials, which in line available experimental data.