The conductance of monoatomic gold wires has been studied using ab initio calculations and the transmission was found to vary with the elastic strain. Counter-intuitively, the conductance was found to increase for the initial stages of the elongation, where the structure has a zigzag shape and the bond angles increase from %140 toward %160. After a certain elongation limit, where the angles are relatively high, the bond length elongation associated with a Peierls distortion reverses this trend and the conductance decreases. These simulations are in good agreement with previously unexplained experimental results. V

We report a photoelectrochemical (PEC) approach for the selective oxidation of alcohols to value-added products with simultaneous hydrogen (H2) generation using polymeric carbon nitride (CN) film as a photoanode.

Tailored design of hybrid carbon nitride (CN) materials is quite challenging because of the drawbacks of the solid-state reaction, and the utilization of single crystals containing C–N monomers as reactants for the high-temperature reaction has been proven to imprint a given chemical composition, morphology, or electronic structure. We report the one-pot synthesis of alkali-containing CN macrostructures with ionic crystals on its surface by utilizing a tailored melamine–hydrochloride-based molecular single crystal containing NaCl and KCl as reactants. Structural and optical investigations reveal that upon calcination, molecular doping with Na + and K + is achieved, and additionally, the ionic species remain on the surface of the materials, resulting in an enhanced H 2 evolution performance through water splitting owing to a high ionic strength of the reaction media. Additionally, the most stable configuration of the alkaline metals in the CN lattice is evaluated by DFT calculations. This work provides an approach for the rational design of CN and other related metal-free materials with controllable properties for energy-related applications and devices.

The bulk modulus of scandia is evaluated by ab initio calculation, based on density functional theory, and compared with bulk modulus measurement on nearly fully dense scandia and with the value attained from the equation of state based on diamond anvil cell measurements. The current results are in the upper range of the bulk moduli results in the literature. The scatter in the literature results might be explained by the differences in the specific volumes of the measured and calculated cases. For the specific volume of 59.65 ± 0.07 Å3 the average measured isothermal bulk modulus of scandia from the present study and recent literature results is 188 ± 10 GPa.