SHINERS Study of Chloride Order-Disorder Phase Transition and Solvation of Cu(100).

Shell-isolated nanoparticle enhanced Raman spectroscopy (SHINERS) and density functional theory (DFT) are used to probe Cl adsorption and the order-disorder phase transition associated with the c(2 × 2) Cl adlayer on Cu(100) in acid media. A two-component ν(Cu-Cl) vibrational band centered near 260 ± 1 cm is used to track the potential dependence of Cl adsorption. The potential dependence of the dominant 260 cm component tracks the coverage of the fluctional c(2 × 2) Cl phase on terraces in good agreement with the normalized intensity of the c(2 × 2) superstructure rods in prior surface X-ray diffraction (SXRD) studies.

2D honeycomb transformation into dodecagonal quasicrystals driven by electrostatic forces.

Dodecagonal oxide quasicrystals are well established as examples of long-range aperiodic order in two dimensions. However, despite investigations by scanning tunneling microscopy (STM), low-energy electron diffraction (LEED), low-energy electron microscopy (LEEM), photoemission spectroscopy as well as density functional theory (DFT), their structure is still controversial. Furthermore, the principles that guide the formation of quasicrystals (QCs) in oxides are elusive since the principles that are known to drive metallic QCs are expected to fail for oxides.

Density Functional Theory Study of the Structure of the Pillared Hofmann compound Ni(3-Methy-4,4'-bipyridine)[Ni(CN)] (Ni-BpyMe or PICNIC-21).

We use dispersion-corrected density functional theory (DFT) to investigate the structure of the pillared Hofmann compound Ni(3-Methy-4,4'-bipyridine)[Ni(CN)] (Ni-BpyMe for short, or PICNIC-21). We model the disorder found in experimental X-ray structure refinement via an ensemble of supercells with ordered ligand orientation configurations. The ensemble-averaged structure agrees very well with experiment, except for the positions of the methyl group hydrogen atoms.

Correction to Effect of vitamin K on bone mineral density and fractures in adults: an updated systematic review and meta-analysis of randomised controlled trials.

Following the work of Avenell et al. that has raised concerns about the integrity of the Yamaguchi Osteoporosis Prevention Study (YOPS) conducted by Ishida and Kawai we issue here an adjustment to all meta-analysis estimates that contained this work within our systematic review.

Effect of vitamin K on bone mineral density and fractures in adults: an updated systematic review and meta-analysis of randomised controlled trials.

Unlabelled: Vitamin K may affect bone mineral density and fracture incidence. Since publication of a previous systematic review the integrity of some of the previous evidence has been questioned and further trials have been published. Therefore an update to the systematic review was required.