The nature and magnitude of the optical gaps of rocksalt alkaline earth (MgO, CaO, SrO, MgS, MgSe) and transition metal chalcogenide (CdO, PbS) nanoparticles are studied using time-dependent density functional theory (TD-DFT) calculations on (MX)32 nanoparticles. We demonstrate, just as we previously showed for MgO, that TD-DFT calculations on rocksalt nanoparticles require the use of hybrid ex...

The cluster compounds (NH4)4[Nb6Cl12(N3)6](H2O)2 (1) and Na1.15(3)La0.85(3)[Nb6Cl12(N3)6](H2O)13(1) (2) have been synthesized by the reaction of an aqueous solution of Nb6Cl14 with an excess of NaN3 and the respective chloride salts. 1 crystallizes isotypically to the other alkali metal cluster azides in the space group P1̄ (no. 2) with the lattice parameters a = 908.97(8), b = 932.78(8), c = 10...

The correlation consistent composite approach (ccCA) is a model chemistry that has been shown to accurately compute gas-phase enthalpies of formation for alkali and alkaline earth metal oxides and hydroxides (Ho, D. S.; DeYonker, N. J.; Wilson, A. K.; Cundari, T. R. J. Phys. Chem. A 2006, 110, 9767). The ccCA results contrast to more widely used model chemistries where calculated enthalpies of ...

Abstract The average composition of natural waters such as rivers, lakes, ocean, and hydrothermal vents and corresponding solids in equilibrium (e.g., river-suspended particles or shale; lake sediments; oceanic pelagic clay, organisms, and manganese nodules; and the mid-ocean ridge basalts) do not change randomly. The observed positive correlation between the electron binding energy (Iz [*Iz]) ...

Perovskite oxides with general formula AMO3 have a large variety of applications as dielectrics and piezoelectrics, ferroelectrics and/or ferromagnetic materials, among others. Rare earth and alkaline earth metal perovskites are useful as catalysts for hydrogen generation, as oxidation catalysts for hydrocarbons, and as effective and inexpensive electrocatalysts for state-of-the-art fuel cells,...