Density functional theory investigation of CN on Cu(1 1 1), Ni(1 1 1) and Ni(1 0 0)

The adsorption of CN on Cu(1 1 1), Ni(1 1 1) and Ni(1 0 0) has been investigated using density functional theory (DFT). While experimental studies of CN on Cu(1 1 1) show the molecular axis to be essentially parallel to the surface, the normally-preferred DFT approach using the generalised gradient approximation (GGA) yields a lowest energy configuration with the C-N axis perpendicular to the surface, although calculations using the local density approximation (LDA) do indicate that the experimental geometry is energetically favoured. The same conclusions are found for CN on Ni(1 1 1); on both surfaces bonding through the N atom is always unfavourable, in contrast to some earlier published results of ab initio calculations for Ni(1 1 1)/CN and Ni(1 0 0)/CN. The different predictions of the GGA and LDA approaches may lie in subtly different relative energies of the CN 5σ and 1π orbitals, a situation somewhat similar to that for CO adsorbed on Pt(1 1 1) which has proved challenging for DFT calculations. On Ni(1 0 0) GGA calculations favour a lying-down species in a hollow site in a geometry rather similar to that found experimentally and in GGA calculations for CN on Ni(1 1 0).     

Flexural rigidity of a liquid surface

The energy of a mass of liquid is evaluated asymptotically in powers of the range of the intermolecular potential divided by a typical dimension of the liquid. The leading term is the internal energy, proportional to the liquid volume. The second term is the energy of surface tension, proportional to the area of the liquid surface. The third term is proportional to an integral over this surface of the square of the mean curvature of the surface minus one-third of its Gaussian curvature. This new term has exactly the form of the bending energy of a thin elastic plate. Comparing it with the bending energy yields expressions for the flexural rigidity and the Poisson ratio of the liquid surface. This flexural rigidity of the surface leads to new terms in the equation of equilibrium of the liquid surface, in addition to the usual surface tension terms.     

Chemical synthesis of p-type nanocrystalline copper selenide thin films for heterojunction solar cells

Nanocrystalline thin films of copper selenide have been grown on glass and tin doped-indium oxide substrates using chemical method. At ambient temperature, golden films have been synthesized and annealed at 200 °C for 1 h and were examined for their structural, surface morphological and optical properties by means of X-ray diffraction (XRD), scanning electron microscopy and UV-vis spectrophotometry techniques, respectively. Cu_2−xSe phase was confirmed by XRD pattern and spherical grains of 30 ± 4 - 40 ± 4 nm in size aggregated over about 130 ± 10 nm islands were seen by SEM images. Effect of annealing on crystallinity improvement, band edge shift and photoelectrochemical performance (under 80 mW/cm² light intensity and in lithium iodide electrolyte) has been studied and reported. Observed p-type electrical conductivity in copper selenide thin films make it a suitable candidate for heterojunction solar cells.     

Morphology-dependent photoluminescence property of red-emitting LnOCl:Eu (Ln=La and Gd)

Three different synthetic methods, the liquid phase process in HCl solution, the solvothermal reaction, and the surfactant-assisted solvothermal reaction, were explored to selectively control the particle shape and to enhance the luminescence intensity of the PbFCl-type red-emitting oxychloride phosphors LnOCl:Eu (Ln=La and Gd). The solvothermal pressure facilitated the low-temperature crystallization of the rod-shape particles for both Ln=La and Gd. It is noted that LaOCl:Eu nanorods show highly porous particle surface and quite low photoemission intensity. In contrast, the solvothermal synthesis could highly enhance the red-emission of GdOCl:Eu with no porous surface so as to be comparable to that of commercial Y₂O₃:Eu phosphor. An addition of surfactant material during solvothermal reaction yielded a rhomboidal-shape phosphor particles with no porous surface for both Ln=La and Gd. Interestingly, the elimination of surface porosity by using a surfactant significantly increased the emission intensity of LaOCl:Eu. It is proposed that the application of solvothermal technique for the synthesis of the PbFCl-type oxychloride phosphors is very effective to selectively control the particle shape and consequently to enhance the photoemission intensity if we use an appropriate surfactant material.     

Influence of temperature-pressure treatment on heavily hydrogenated silicon surface

Microstructure and related properties of hydrogenated silicon samples, Si:H, treated at high-temperature (HT) up to 1270 K under hydrostatic argon pressure (HP) up to 1.1 GPa are investigated. To prepare Si:H, Czochralski grown 0 0 1 oriented single crystalline Si wafer with 50 nm thick surface SiO₂ layer was heavily implanted with hydrogen using the immersion plasma source of hydrogen ions with energy 24 keV.The surface of HT-HP treated Si:H was characterised by scanning electron microscopy. Reflectivity pattern measurements in the wavelength range of 350-2000 nm have been performed to analyse their surface and bulk properties. The volume averaging method for a model of layer-like structure has been used to simulate the HT-HP treated Si:H. The analysis of Si:H samples suggests the multi-layer structure composed of Si, Si:H, SiO, SiO₂, and of porous Si layers in the sub-surface region. The porous Si:H samples model is in good consistency with experimental data from reflectance measurements.     

Formation of long range ordered arrangement of quantum dots with the help of lateral centripetal flow

A simple “chimney” method was used to eliminate the voids in an arrangement of quantum dots sized 2 nm on a solid substrate, which resulted in a large well ordered superlattice of area in the order more than 1 μm². Based on the principle of speeding up the interparticle interaction of nanoparticles to overcome the particle-substrate one, a lateral centripetal force originated from a glass tube acting as a chimney in a simple evaporation device is imposed. This method allows the packing process to be controlled in a mechanical force field, that is, with the same nanogold dispersion different patterns on a substrate—from separate dots to an ordered compact monolayer or even a multilayer structure—could be easily obtained.     

THE RING OPENING REACTION OF AN EPOXY COMPOUND ON THE TOP OF CHEMISORBED CYSTAMINE STUDIED BY THE SERS TECHNIQUE

Metal foils for Raman scattering were prepared by HNO_3 etching method. These foils werefound to exhibit a strong SERS effect and excellent thermal stability. SERS spectra of cystaminehave been taken to illustrate the usefulness of this sample preparation method in the studies ofchemisorption. The ring opening reactions of an epoxy compound have been observed on the topof chemisorbed cystamine on silver foils.     

STUDY ON THE CONCENTRATION DEPENDENCE OF ORIENTATION OF POLYSTYRENE ON SILVER BY THE SERS TECHNIQUE*

Polystyrene films were adsorbed onto a silver surface from dichloromethane solutions with concentrations of 0.1 to12 wt%, and then studied by the surface enhanced Raman technique. A critical concentration for coil interpenetration wasobserved.     

A ONE-STEP SURFACE MODIFICATION PROCEDURE TO PEG-GRAFTED NANO-TITANIA

PEG （Polyethylene Glycol）-grafted nano-titania has been obtained in a one-step procedure using hexamethylene diisocyanate as the coupling agent and dibutyltin dilaurate as the catalyst in toluene at 80℃ and characterized qualitatively by FTIR and quantitatively by elemental analysis and thermogravimetric analysis. A comparison of nano-titania with two other commonly used inorganic nanoparticles, nano-silica and nano-alumina, is made, revealing that reactivity order is nano- silica 〉 nano-alumina 〉 nano-titania in view of PEG grafting. Possible mechanism of PEG grafting is also discussed.     

动,静态硫化（NR＋SBR）／PE共混体系的结构与性能

用TEM研究了(NR SBR)/PE共混体系经动、静态硫化后的形态结构及其与力学性能的关系。未硫化和静态硫化体系的形态结构与其组成有关,均以含量大的组份为连续相;对动态硫化体系,当(NR=SBR)/PE<70/30时,均以PE为连续相,其性能主要依赖于构成连续相组份的性质。 动态硫化体系的T_g值低于静态体系,随PE组份含量的增加变化不大,而静态硫化体系的T_g值则随PE含量增加向高温方向迁移。用DSC测得动态硫化体系的结晶度比静态体系的大。前者的应力-应变性能也低于后者。