Alkali metal adsorption on metal surfaces: new insights from new tools

Adsorption of Xe atoms on metal surfaces: new insights from first-principles calculations.

The adsorption of rare gases on metal surfaces serves as the paradigm of weak adsorption where it is typically assumed that the adsorbate occupies maximally coordinated hollow sites. Density-functional theory calculations using the full-potential linearized augmented plane wave method for Xe adatoms on Mg(0001), Al(111), Ti(0001), Cu(111), Pd(111), and Pt(111), show, however, that Xe prefers lo...

Adsorption of superheavy elements on metal surfaces.

Fully relativistic four-component density functional theory with the general gradient approximation calculations have been performed to determine the adsorption energy and position of the superheavy element 112 on a Au surface. Extended cluster as well as embedded cluster calculations were used to simulate the surface which allow for the top, bridge, and hollow adsorption sites without losing t...

First-principles study of adsorption, diffusion, and charge stability of metal adatoms on alkali halide surfaces

In this work we have performed first-principles calculations based on the spin-polarized density-functional theory for the adsorption and diffusion of Au, Ag, and Pb atoms on NaCl 001 , KCl 001 , and KBr 001 surfaces. We consider also the influence of adatom charge on the adsorption and diffusion. In order to characterize the different systems we explicitly calculate charge transfer between sur...

Adsorption of Carbon Dioxide on Alkali Metal Exchanged Zeolites

New Hydrogen Peroxide Adducts of Alkali Metal Tetracyanoplatinates

The title compounds have been synthesized by adding hydrogen peroxide to an aqueous solution of A2[Pt(CN)4] (A = K, Rb, Cs). They grow as yellow needles after concentrating and cooling to 4 ◦C. The structures were elucidated from single crystal analysis. The isostructural compounds crystallize monoclinically, in space group C2/c with Z = 4. K2Pt(CN)4 ·H2O2: a = 13.3751(7), b = 11.2713(6), c = 6...