Cluster and periodic DFT calculations of adsorption and activation of CO2 on the Cu(hkl) surfaces

The adsorption behavior and thermal activation of carbon dioxide on the Cu(1 1 1), Cu(1 0 0), and Cu(1 1 0) surfaces have been investigated by means of density functional theory calculations and cluster models and periodic slabs. According to the cluster models, the optimized results indicate that the basis set of C and O atoms has a distinct effect on the adsorption energy, but an indistinct one on the equilibrium geometry. For the CO₂/Cu(hkl) adsorption systems studied here, the final structure of adsorbed CO₂ is near linear and the preferred modes for the adsorption of CO₂ onto the Cu(1 1 1), Cu(1 0 0), and Cu(1 1 0) surfaces are the side-on adsorption at the cross bridge site with an adsorption energy of 13.06 kJ/mol, the side-on adsorption at the short bridge site (13.54 kJ/mol), and the end-on adsorption on the on-top site with C–O bonds located along the short bridge site (26.01 kJ/mol), respectively. However, the calculated adsorption energies from periodic slabs are lower as compared to the experimental data as well as the cluster model data, indicating that the periodic slab approach of generalized gradient approximation in the density function theory may be not suitable to obtain quantitative information on the interaction of CO₂ with Cu(hkl) surfaces.     

Measurement of small-signal and large-signal responses of packaged laser modules at high temperature

In this paper, the pulsed injection method is extended to measure the chip temperature of various packaged laser modules, such as the DFB laser modules, the FP laser modules, and the EML laser modules. An optimal injection condition is obtained by investigating the dependence of the lasing wavelength on the width and period of the injection pulse in a relatively wide temperature range. The small-signal frequency responses and large-signal performances of packaged laser modules at different chip temperature are measured. The adiabatic small-signal modulation characteristics of packaged LD are first extracted. In the large-signal measurement, the effects of chip temperature, bias current and driving signal on the performances of the laser modules are discussed. It has been found that the large-signal performances of the EML modules depend on the different red-shift speeds of the DFB and EAM sections as chip temperature varying, and the optimal characteristics may be achieved at higher temperature.     

Chiral separation of synthetic vicinal diol compounds by capillary zone electrophoresis with borate buffer and beta-cyclodextrin as buffer additive.

The investigation on capillary electrophoretic enantioseparation of six synthetic compounds containing vicinal diol groups has been undertaken to acquire the optimum conditions using native beta-cyclodextrin (beta-CD) as chiral selector and borate as a background electrolyte. The separation was carried out in an uncoated capillary (58.5 cm x 75 microm i.d., effective length 48.5 cm) and the effects of several important factors were investigated in detail. The results showed that beta-CD as a chiral selector exhibited good enantioselectivity and that the enantioseparation was greatly influenced by the structure of the diols, the borate concentration and the buffer pH. The optimum performance was obtained for the chiral vicinal diols under the conditions of 200 mM borate buffer of pH 9.8 containing 1.7% beta-CD at an applied voltage of 15 kV and a capillary temperature of 20 degrees C. Under the conditions, four diols were baseline separated with fast analysis time and the good theoretical plate numbers (above 10 x 10(4)) and favorable migration-time reproducibilities (RSDs below 3.0%) were obtained. The separation results were satisfactory.     

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.     

环形线电荷的电场分布

给出了圆环形线电荷电场分布的理论公式，并利用计算机计算出其具体分布规律。     

双折射双频激光器偏振特性的分析

用激光原理和晶体光学原理分析了腔内加旋光晶体的激光器输出光的偏振特性，实验和分析表明，激光器输出两束不同频率的垂直线偏振光，激光器两端输出光的偏振面有一夹角ａ，且此夹角与晶轴和传光方向的夹角θ有关。理论计算结果在双折射双频激光器的实验结果符合很好。     

Some existence results on periodic and generalized periodic solutions for singular hamiltonian systems

In this paper, we use the variational method to study the existence of periodic and generalized periodic solutions of planar second order Hamiltonian systems when a singular potential is present. The results obtained are applied to the study of generalized periodic solutions of the Restricted Three-Body Problem and the Planarn-Body Problem.     

LF λ-subgroup Generated by LF Subset

In this paper .an important property layer-preserving of LF group and an concept LF λ-subgroup generated by LF subset will be introduced. On the height of LF group theory ,we recognize the concept generated subgroup more clearly.     

Asymmetric synthesis XXVII: Asymmetric catalytic trimethylsilylcyanation of aldehydes by novel Ti-chiral Schiff base complexes

Enantioselective catalytic trimethylsilylcyanations of aldehydes with 48% to 92% e.e. have been studied using the novel Ti-chiral Schiff base complexes. We have found that the catalyst led to high enantoselectivity when the molar ratio of the Schiff base 1 to Ti(O-i-Pr)₄ was 2:1.     

含羧基聚有机硅氧烷—PEO复合物与LiCF3SO3复合膜的离子传导性

本文研究了含羧基聚有机硅氧烷——PEO复合物与LiCF_3SO_3复合膜的离子传导性能。实验结果表明,利用PEO与含羧基聚有机硅氧烷复合的方法能进一步提高含羧基聚有机硅氧烷—Li~+固体电解质膜的离子传导性。此复合膜在室温下的离子导电率可达10~(-5)S cm~(-1)。本文还研究了复合膜中所用PEO的分子量、PEO用量,LiCF_3SO_3含量、交联剂用量及温度对复合膜离子传导性的影响。