Negative Hydration Expansion in ZrW_{2}O_{8}: Microscopic Mechanism, Spaghetti Dynamics, and Negative Thermal Expansion.

We use a combination of x-ray diffraction, total scattering, and quantum mechanical calculations to determine the mechanism responsible for hydration-driven contraction in ZrW_{2}O_{8}. The inclusion of H_{2}O molecules within the ZrW_{2}O_{8} network drives the concerted formation of new W─O bonds to give one-dimensional (─W─O─)_{n} strings. The topology of the ZrW_{2}O_{8} network is such that there is no unique choice for the string trajectories: the same local changes in coordination can propagate with a large number of different periodicities.

Polycatenated 2D Hydrogen-Bonded Binary Supramolecular Organic Frameworks (SOFs) with Enhanced Gas Adsorption and Selectivity.

Controlled assembly of two-dimensional (2D) supramolecular organic frameworks (SOFs) has been demonstrated through a binary strategy in which 1,4-bis-(4-(3,5-dicyano-2,6-dipyridyl)pyridyl)naphthalene (), generated by oxidative dehydrogenation of 1,4-bis-(4-(3,5-dicyano-2,6-dipyridyl)dihydropyridyl)naphthalene (), is coupled in a 1:1 ratio with terphenyl-3,3',4,4'-tetracarboxylic acid (; to form ), 5,5'-(anthracene-9,10-diyl)diisophthalic acid (; to form ), or 5,5'-bis-(azanediyl)-oxalyl-diisophthalic acid (; to form ). Complementary O-H···N hydrogen bonds assemble 2D 6- (honeycomb) subunits that pack as layers in to give a three-dimensional (3D) supramolecular network with parallel channels hosting guest DMF (DMF = ,'-dimethylformamide) molecules. and feature supramolecular networks of 2D → 3D inclined polycatenation of similar layers as those in .

Defects in metal-organic frameworks: a compromise between adsorption and stability?

Defect engineering has arisen as a promising approach to tune and optimise the adsorptive performance of metal-organic frameworks. However, the balance between enhanced adsorption and structural stability remains an open question. Here both CO2 adsorption capacity and mechanical stability are calculated for the zirconium-based UiO-66, which is subject to systematic variations of defect scenarios.

Hidden quasiparticles and incoherent photoemission spectra in Na2IrO3.

We study two Kitaev-Heisenberg t-J-like models on a honeycomb lattice, focusing on the zigzag magnetic phase of Na(2)IrO(3), and investigate hole motion by exact diagonalization and variational methods. The spectral functions are quite distinct from those of cuprates and are dominated by large incoherent spectral weight at high energy, almost independent of the microscopic parameters-a universal and generic feature for zigzag magnetic correlations. We explain why quasiparticles at low energy are strongly suppressed in the photoemission spectra and determine an analog of a pseudogap.

Microscopic properties of the pinwheel kagome compound Rb(2)Cu(3)SnF(12).

Using (63,65)Cu nuclear magnetic resonance in magnetic fields up to 30 T, we study the microscopic properties of the 12-site valence-bond-solid ground state in the "pinwheel" kagome compound Rb(2)Cu(3)SnF(12). We find that the ground state is characterized by a strong transverse staggered spin polarization whose temperature and field dependence points to a mixing of the singlet and triplet states. This is further corroborated by the field dependence of the gap Δ(H), which has a level anticrossing with a large minimum gap value of ≈ Δ(0)/2, with no evidence of a phase transition down to 1.