On the stabilization mechanisms of organic functional groups on ZnO surfaces.

Density functional theory (DFT) calculations have been employed to investigate the interaction between ZnO-(101[combining macron]0) and (12[combining macron]10) surfaces and organic functional groups. We analyze the influence of the surface coverage on the geometries and binding energies under a dry environment. Our calculations show that coverages θ = 1 ML are favored under ligand-rich conditions and a dry environment.

An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium.

A new self-consistent-charge density-functional tight-binding (SCC-DFTB) set of parameters for Ti-X pairs of elements (X = Ti, H, C, N, O, S) has been developed. The performance of this set has been tested with respect to TiO2 bulk phases and small molecular systems. It has been found that the band structures, geometric parameters, and cohesive energies of rutile and anatase polymorphs are in good agreement with the reference DFT data and with experiment.

Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds.

An extended self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for Zn-X (X = H, C, N, O, S, and Zn) interactions has been derived. The performance of this new parametrization has been validated by calculating the structural and energetic properties of zinc solid phases such as bulk Zn, ZnO, and ZnS; ZnO surfaces and nanostructures; adsorption of small species (H, CO2, and NH3) on ZnO surfaces; and zinc-containing complexes mimicking the biological environment. Our results show that the derived parameters are universal and fully transferable, describing all the above-mentioned systems with accuracies comparable to those of first-principles DFT results.

Fabrication of a multichannel PDMS/glass analytical microsystem with integrated electrodes for amperometric detection.

The fabrication process of novel multichannel microfluidic devices with integrated electrodes for amperometric detection is described. Soft-lithography, lift-off and O(2) plasma surface activation sealing techniques were employed for rapid prototyping of cost effective PDMS/glass microchips. The capabilities of the proposed microdevices were demonstrated by the electrooxidation of hydroquinone and N-acetyl-p-aminophenol (APAP) on a Au working electrode at +800 mV and +700 mV, respectively, against a Au pseudo reference electrode, and of thiocyanate on a Cu working electrode at +700 mV against a Ag/AgCl (KCl saturated) reference electrode.