Synthesis, Characterization and Decomposition of Potassium Jarosite for Adsorptive As(V) Removal in Contaminated Water: Preliminary Study.

Jarosite-type compounds precipitated in the zinc industry for iron control can also incorporate arsenic and can be used for wastewater treatment for As elimination. According with the last, this work is related to arsenic incorporation at room temperature in decomposed potassium jarosite. The work began with the synthesis of the compound at 75 °C for 9 h using Fe(SO) and KSO at a pH of 1.

A theoretical study on the electronic, structural and optical properties of armchair, zigzag and chiral silicon-germanium nanotubes.

In this work we have studied infinite size silicon-germanium alloy nanotubes of several types, armchair, zigzag and chiral, by theoretical analysis based on density functional theory as implemented in the SIESTA code, which utilizes a linear combination of atomic orbitals and a generalized gradient approximation proposed by Perdew, Burke and Ernzerhof (GGA-PBE) for the exchange and correlation energy. The structures were relaxed until the atomic forces were less than 0.0001 eV Å-1.

Structures and chiroptical properties of the BINAS-monosubstituted Au38(SCH3)24 cluster.

The structure and optical properties of a set of R-1,1'-binaphthyl-2,2'-dithiol (R-BINAS) monosubstituted A-Au38(SCH3)24 clusters are studied by means of time dependent density functional theory (TD-DFT). While it was proposed earlier that BINAS selectively binds to monomer motifs (SR-Au-SR) covering the Au23 core, our calculations suggest a binding mode that bridges two dimer (SR-Au-SR-Au-RS) motifs. The more stable isomers show a negligible distortion induced by BINAS adsorption on the Au38(SCH3)24 cluster which is reflected by similar optical and Circular Dichroism (CD) spectra to those found for the parent cluster.

On the origin of the optical activity displayed by chiral-ligand-protected metallic nanoclusters.

Ligand-protected metallic clusters exhibit optical activity when chiral molecules are used as protecting units. Various mechanisms, such as the inherently chiral metallic cluster core, the dissymmetric field effect, and the chiral footprint model, have been proposed as possible explanations of the nonzero circular dichroism (CD) spectra found for these nanoscale materials. This communication presents a first-principles theoretical study of the CD spectrum of the [Au(25)(SR)(18)](-) cluster that was undertaken to gain insight into the physicochemical origin of the optical activity measured for the glutathione-protected [Au(25)(SG)(18)](-) cluster.