Quantum tailoring of electronic properties in covalently functionalized graphene: application to ammonia gas detection.

Functionalized graphene offers great potential in the field of rapid detection of gases at room temperature. We performed first-principles calculations to study the suitability of 4-sulfobenzenediazonium salts (4SBD) as bandgap modifier in graphene. The signature of unpaired spins is evidenced near the Fermi level owing to the symmetry breaking of graphene sublattices. 4SBD-chemisorbed on graphene is found to be electronically sensitive to the presence of ammonia NH3 with increasing gas concentration.

Intrinsic interface states in InAs-AlSb heterostructures.

We examine the formation of intrinsic interface states bound to the plane of In-Sb chemical bonds at InAs-AlSb interfaces. Careful parameterization of the bulk materials in the frame of the extended-basis spds (*)tight-binding model and recent progress in predictions of band offsets severely limit the span of tight-binding parameters describing this system. We find that a heavy-hole-like interface state bound to the plane of In-Sb bonds exists for a large range of values of the InSb-InAs band offset.

Study of the cis-trans isomerization of enalapril by reversed-phase liquid chromatography.

Enalapril is a dipeptidic angiotensin converting enzyme inhibitor. It exists as a mixture of two conformers in solution with respect to the peptide bond involving the proline amino group. The RPLC of such products may yield peak splitting or multiple peaks as a result of the slow kinetics of the conformation change. In this study, the influence of the flow-rate, pH, temperature, organic modifier and counter ion on the peak shape and the separation of the cis and trans conformers are examined qualitatively by HPLC. It appears that decrease of relaxation time for isomerization with concomitant improvement in peak shape is favoured by a decrease in pH and flow-rate, increase of temperature, choice of organic solvent (nature, amount) and cationic counter ion concentration in the mobile phase. The elution order of the isomers was dependent on the nature of the organic modifier whereas the separation selectivity was improved by an increase of pH or the addition of a negatively charged counter ion. In addition, an NMR investigation on enalapril is described.

Derivative spectrophotometric determination of droperidol in presence of parabens.

We have developed a fast and accurate method for the determination of droperidol in the presence of methylparaben and propylparaben using derivative spectrophotometry. The first derivative amplitudes at 255.2 nm were selected for the assay. Calibration graph follows Beer's law in the range of 5-35 microg ml(-1). The coefficient of variation (CV) for intra-day and inter-day precision were less than 1.0 and 2.0%, respectively. The method was applied in the quality control of commercial oral and injection solutions and proved to be suitable for routine analysis.

Stability of metal vicinal surfaces revisited.

The stability of metal vicinal surfaces with respect to faceting is investigated using empirical potentials as well as electronic structure calculations. It is proven that for a wide class of empirical potentials all vicinal surfaces between (100) and (111) are unstable at 0 K when the role of third and farther nearest neighbors is negligible. However, electronic structure calculations reveal that the answer concerning the stability of vicinal surfaces is not so clear-cut. Finally, it is shown that surface vibrations at finite temperatures have little effect on the stability of vicinal surfaces.