Combined experimental and density functional theory studies of an organic-inorganic hybrid perovskite.

Single crystals of [C6H5-C2H4-NH3]2ZnCl4 were obtained by slow evaporation at room temperature. Single-Crystal X-Ray Diffraction (SCXRD), Differential Scanning Calorimetry (DSC), Thermogravimetric Analysis (TGA) and UV-Visible spectroscopy were used to characterize the crystal structure, and thermal and optical properties, respectively. At 293 K, PEA-ZnCl4 crystallizes in a monoclinic unit-cell in the P21/c space group a = 7.449(2) Å, b = 24.670(3) Å, c = 11.187(2) Å and ß = 91.762(5)°, V = 2054.8(2) Å(3) and Z = 4. The DSC and TGA analyses show respectively the presence of two first order reversible phase transitions and a sample thermal stability below 541 K. The optical study reveals that the compound undergoes a direct optical transition and an energy gap about of Eg = 4.46 eV. In parallel, ab initio DFT calculations are performed to study the electronic band structure, to examine electronic density and to calculate the gap energy value. The calculated values are in good agreement with the experimental data.

The importance of recording physical and chemical variables simultaneously with remote radiological surveillance of aquatic systems: a perspective for environmental modelling.

Modern nuclear metrological tools allow the remote surveillance of the radiological status of the aquatic systems, providing an important advance in the protection of the environment. Nevertheless, the significance of the radiological data could be highly improved through simultaneous recording of physical and chemical variables that govern the behaviour and bioavailability of radionuclides in these aquatic systems. This work reviews some of these variables from the point of view of the environmental modelling. The amount, nature and dynamics of the suspended loads and bottom sediments strongly influence the behaviour of particle-reactive radionuclides. The kinetics of this process has a very fast component, as it is shown from our recent studies with 241Am, 239Pu and 133Ba in several aquatic systems from southern Spain. Changes in pH, temperature and in the electrical conductivity are influencing the uptake kinetics and the final partitioning of the radioactivity. Water currents govern the radionuclide transport and dispersion. These points are illustrated with modelling exercises in the scenarios of the Suez Canal (Egypt) and the Härsvatten Lake (Sweden).