The quest for a bidirectional auxetic, elastic, and enhanced fracture toughness material: Revisiting the mechanical properties of the BeH monolayers.

Herein we show a density functional theory-based study performed on two recently predicted polymorphs of the BeH monolayer, α-BeH and β-BeH . The α-BeH phase possesses an in-plane negative Poisson's ratio (NPR), introducing it into the unique group of auxetic materials. Our assessment delves into the linear-elastic and finite-strain regimes to understand both polymorphs' structural and mechanical responses to deformation.

Blue Phosphorene Bilayer Is a Two-Dimensional Metal and an Unambiguous Classification Scheme for Buckled Hexagonal Bilayers.

High-level first-principles computations predict blue phosphorene bilayer to be a two-dimensional metal. This structure has not been considered before and was identified by employing a block-diagram scheme that yields the complete set of five high-symmetry stacking configurations of buckled honeycomb layers, and allows their unambiguous classification. We show that all of these stacking configurations are stable or at least metastable both for blue phosphorene and gray arsenene bilayers.

Hydrogen-Bonded Crystalline Molecular Machines with Ultrafast Rotation and Displacive Phase Transitions.

Two new crystalline rotors 1 and 2 assembled through N-H⋅⋅⋅N hydrogen bonds by using halogenated carbazole as stators and 1,4-diaza[2.2.2]bicyclooctane (DABCO) as the rotator, are described.

Origin of the isotropic motion in crystalline molecular rotors with carbazole stators.

Herein we report two crystalline molecular rotors and that show extremely narrow signals in deuterium solid-state NMR spectroscopy. Although this line shape is typically associated with fast-moving molecular components, our VT H NMR experiments, along with X-ray diffraction analyses and periodic DFT computations show that this spectroscopic feature can also be originated from low-frequency intramolecular rotations of the central phenylene with a cone angle of 54.7° that is attained by the cooperative motion of the entire structure that distorts the molecular axis to rotation.