An Insight into nd10 Metal Cyanide-based Coordination Polymers Through ab-initio Calculations: Electronic Properties and Optical Response.

Semiconductors are essential for modern life since they are the basis of many current technologies that are related to better living standards. Some of them, characterized by the periodic assembling of metal cyanides with filled d-shell (nd ) constitute an interesting series of cyanide-based coordination polymers with physical properties such like anomalous anisotropic thermal expansion and quantum confinement effects related to the polymer's width that can be exploited for technological applications. Herein, the electronic structure of nd metal cyanide-based systems were studied both experimentally and through Density Functional Theory.

From 3D to 2D Transition Metal Nitroprussides by Selective Rupture of Axial Bonds.

1-methyl-2-pyrrolidone (1m2p) is a solvent with proven abilities for 2D-solid exfoliation due to its extremely high surface tension. In principle, such a feature could be used also to induce the selective breaking of certain bonds in solids to obtain new materials. Such a hypothesis is demonstrated in this study for transition metal nitroprussides, where 2D solids are obtained from 3D frameworks by selective rupture of axial bonds.