We have combined scanning tunneling microscopy with inelastic electron tunneling spectroscopy (IETS) and density functional theory (DFT) to study a tetracyanoethylene monolayer on Ag(100). Images show that the molecules arrange in locally ordered patterns with three nonequivalent, but undeterminable, adsorption sites. While scanning tunneling spectroscopy only shows subtle variations of the loc...

Recent I/V curve measurements suggest that C60 molecules deposited in gold nanojunctions change their adsorption configuration when a finite voltage in a 2terminal setting is applied. This is of interest for molecular electronics because a robust molecular transistor could be based on such junctions if the mechanism of the process is understood. We present density functional theory based plane ...

In this paper, the surface stoichiometry, acid-base properties as well as the adsorption of xanthate at ZnS surfaces were studied by means of potentiometric titration, adsorption and solution speciation modeling. The surface proton binding site was determined by using Gran plot to evaluate the potentiometric titration data. Testing results implied that for stoichiometric surfaces of zinc sulfid...

We explore the local electronic signatures of molecular adsorption at coordinatively unsaturated binding sites in the metal-organic framework Mg-MOF-74 using X-ray spectroscopy and first-principles calculations. In situ measurements at the Mg K-edge reveal distinct pre-edge absorption features associated with the unique, open coordination of the Mg sites which are suppressed upon adsorption of ...

Acidic low-level waste radioactive waste solutions were discharged to three unlined seepage basins at the F-Area of the Department of Energy (DOE) Savannah River Site (SRS), South Carolina, USA, from 1955 through 1989. Despite many years of active remediation, the groundwater remains acidic and contaminated with significant levels of U(VI) and other radionuclides. Monitored Natural Attenuation ...

Adsorption and precipitation reactions often dictate the availability of phosphorus in soil environments. Tripolyphosphate (TPP) is considered a form of slow release P fertilizer in P limited soils, however, investigations of the chemical fate of TPP in soils are limited. It has been proposed that TPP rapidly hydrolyzes in the soil solution before adsorbing or precipitating with soil surfaces, ...

In this study, paraphenylenediamine was first bonded to the fullerene and was optimized geometrically by Using the quantum chemistry methods. paraphenylenediamine was examined in the isolated state and in the fullerene-bonded state via carbon atoms. In the theoretical research, the simulation was done by the Gauss View software. Then, the bonding orbital calculation was done by using the NBO me...

Overgrowing (interaction) and dissolution of intact and milled hot particles by various micromycetes were studied under laboratory conditions. Hot particles used for the investigation originated from the Chernobyl accident release and atomic bomb testing sites. The micromycetes investigated were mitosporic fungi mainly isolated from the Chernobyl site and vicinity. Most of the fungal species an...

Alloying or doping Pd may be an option for overcoming sulfur poisoning. The current investigation probes the mechanism associated with sulfur binding to determine if Nb and Cu are appropriate doping metals. In this study, the effect of doping Pd with Cu or Nb on the binding strength of H(2) and H(2)S was investigated using plane-wave density functional theory-based electronic structure calculat...