Unveiling Hidden Zeolitic Imidazolate Frameworks Guided by Intuition-Based Geometrical Factors.

Herein, synthesizable candidate topologies to form zeolitic imidazolate frameworks (ZIFs) are efficiently identified from over 2 000 000 hypothetical structures in zeolite databases, using structural descriptors extracted from known ZIFs. A combination of intuition-based structural descriptors, such as ring patterns, node numbers, and TOT bridging angles (T = tetrahedral metal nodes in zeolites and ZIFs), is used as data filters to eliminate topologies infeasible for ZIF formation. Carefully chosen structural descriptors facilitate the prediction of plausible ZIF topologies. To investigate potential applications as porous ZIFs, this work performs hydrogen adsorption screening and suggested notable target ZIFs. The collection of new plausible ZIFs, derived from the combined descriptors, will be a structural blueprint for synthetic chemists.

Supra-Binary Polarization in a Ferroelectric Nanowire.

The prediction and observation of supra-binary polarization in a ferroelectric nanowire (FNW) covered with a semicylindrical gate that provides an anisotropic electric field in the FNW are reported. There are gate-voltage-driven transitions between four polarization states in the FNW's cross-section, dubbed vertical-up, vertical-down, radial-in, and radial-out. They are determined by the interplay between the spatial depolarization energy and the free energy induced by an anisotropic external electric field, in clear distinction from the conventional film-based binary ferroelectricity. When the FNW is mounted on a biased graphene nanoribbon (GNR), these transitions induce exotic current-voltage hysteresis in the FNW-GNR transistor. This discovery suggests new operating mechanisms of ferroelectric devices. In particular, it enables intrinsic quaternary-digit information manipulation in parallel to the bit manipulation employed in conventional data storage.

Size-dependent conformational change in halogen-π interaction: from benzene to graphene.

Diatomic halogen molecules X2 (X = Cl/Br) favor the edge-to-face conformation on benzene with significant electrostatic interaction via halogen bonding. In contrast, they favor the stacked conformation on graphene with negligible electrostatic interaction. As the aromatic ring expands, the inner facial side becomes almost electrostatically neutral. On coronene, the two conformations are compatible.