Native and rare-earth-doped point-defects in b-PbF2 are studied in the framework of the pair-potential approximation coupled with the shell model description of the lattice ions. For the perfect lattice, a new set of potential parameters are obtained which reproduce structure, elastic and dielectric constants of PbF2 very well. The calculated formation energies for native defects suggest that t...

In this study the binding abilities of 1,3-calix[4]biscrown-6 (L) toward Ba2+ and Ca2+ have beenestablished in methanol by spectrophotometric measurements at 25±0.1 °C and 0.01 M ionicstrength, and with using Specfit computer program; stability constants for 2 : 1, metal : ligandcomplexes has been estimated

Novel 2-benzothiazole-, 4-pyridine-, and 2- and 4-quinoline-based styryl dyes containing an N-methylbenzoaza-15(18)-crown-5(6)-ether moiety were synthesized. A detailed electronic spectroscopy study revealed high performance of these compounds as optical molecular sensors for alkali and alkaline-earth metal cations. They were shown to considerably surpass analogous chromoionophores based on N-p...

Hydroxide (OH(-))-exchange membranes (HEMs) are important polymer electrolytes enabling the use of affordable and earth-abundant electrocatalysts for electrochemical energy-conversion devices such as HEM fuel cells, HEM electrolyzers, and HEM solar hydrogen generators. Many HEM cations exist, featuring desirable properties, but new cations are still needed to increase chemical stability at elev...

Bond-length distributions have been examined for 55 configurations of alkali-metal ions and 29 configurations of alkaline-earth-metal ions bonded to oxygen, for 4859 coordination polyhedra and 38 594 bond distances (alkali metals), and for 3038 coordination polyhedra and 24 487 bond distances (alkaline-earth metals). Bond lengths generally show a positively skewed Gaussian distribution that ori...

Complex 3D macrostructured nanoparticles are transformed from amorphous silica into pure polycrystalline α-quartz using catalytic quantities of alkaline earth metals as devitrifying agent. Walls as thin as 10 nm could be crystallized without losing the architecture of the particles. The roles of cation size and the mol% of the incorporated devitrifying agent in crystallization behavior are stud...

The ability of dead cells of endophytic Drechslera hawaiiensis of Morus alba L. grown in heavy metals habitats for bioremoval of cadmium (Cd2+), copper (Cu2+), and lead (Pb2+) in aqueous solution was evaluated under different conditions. Whereas the highest extent of Cd2+ and Cu2+ removal and uptake occurred at pH 8 as well as Pb2+ occurred at neutral pH (6-7) after equilibrium time 10 min. Ini...

We calculate ab–initio the electronic states and the Born dynamical charge Z of the alkaline–earth oxides in the local–density approximation. We investigate the trend of increasing Z values through the series, using band–by–band decompositions and computational experiments performed on fake materials with artificially–modified covalence. The deviations of Z from the nominal value 2 are due to t...