碱金属掺杂叔丁基杯[4]芳烃体系的结构及非线性光学性质

采用密度泛函理论B3LYP方法得到了M@t-Bu-calix[4]arene和(M@t-Bu-calix[4]arene)Li′(M=Li,Na,K)体系的几何结构.其中(M@t-Bu-calix[4]arene)Li′(M=Li,Na,K)三个体系各有5个稳定异构体,在前三个异构体中,碱金属与t-Bu-calix[4]arene分子间具有很强的相互作用能,说明了体系的稳定性.在部分(M@t-Bucalix[4]arene)Li异构体中Li′原子以阴离子形式存在,整个体系表现出碱金属化物的特性.此外,使用CAMB3LYP方法计算了t-Bu-calix[4]arene及碱金属掺杂后体系的非线性光学性质.结果表明,t-Bu-calix[4]arene内部掺杂一个碱金属原子M后,体系的一阶超极化率(β0)有较大提高,而在配体外部又掺杂一个Li原子后,体系具有更大的β0值.其中(M@t-Bu-calix[4]arene)Li′体系的MLi′-4异构体表现出最高的β0值(41827-114354 a.u.),并且随着M原子序数的增加而逐渐增大.可见,碱金属掺杂是提高t-Bu-calix[4]arene非线性光学响应的一种有效策略.     

Si(111) Electrode/Electrolyte Interracial Studied by in-situ Second Harmonic Generation

Si(111) electrode has been widely used in electrochemical and photoelectrochemical studies. The potential dependent measurements of the second harmonic generation (SHG) were performed to study Si(111) electrode interface. At different azimuthal angles of the Si(111) and under different polarization combinations, the curve of the intensity of SHG with extern potential has a different form of line or parabola. Quantitative analysis showed that these differences in the potential-dependence can be explained by the isotropic and anisotropic contribution of the Si(111) electrode. The change in the isotropic and anisotropic contribution of the Si(111) electrode may be attributed to the increase in the doping concentration of Si(111) electrodes.     

Bright Red Organic Electroluminescent Devices Based on a Soluble Rare Earth Complex Eu(TTA)_3 Phen

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Ionic conduction and effect of cation doping in Tl<Subscript>4</Subscript>HgI<Subscript>6</Subscript>

The ionic conduction properties of undoped and doped Tl₄HgI₆ were investigated using electrical conductivity, dielectrics, differential scanning calorimetry, and X-ray diffraction techniques. The heavy Tl⁺-ions diffusion was activated at high temperature, whereas low conductivity at the lower temperature suggested electronic contribution in undoped Tl₄HgI₆. The partial replacement of heavy Tl⁺ ion by suitable cations (Ag⁺ and Cu⁺) enhanced the conductivity by several orders of magnitude, whereas diminution in conductivity results with increasing dopants’ concentration in Tl₄HgI₆. These results can be interpreted in terms of a lattice contraction and vacancy–vacancy interaction (leading to the cluster formation), respectively. The dielectric values of undoped Tl₄HgI₆ system gradually increasing with temperature, followed by a sharp change, were observed around 385 K and can be explained on the basis of increasing number of space charge polarization and ions jump orientation effects. The activation energy of undoped and doped Tl₄HgI₆ systems were calculated, and it was found that ionic conductivity activation energy for 5 mol% of cation dopants is much lower than that of undoped one, and also 10 mol% doped Tl₄HgI₆ systems.     

Sb，In，P掺杂对SnO_2薄膜透明导电性能的影响(英文)

采用溶胶凝胶(Sol-Gel)技术制备了SnO2:(Sb,In)透明导电薄膜,优化了制备工艺参数,获得了最佳制备条件,研究表明,4%的铟掺杂有效地改善了薄膜的内部结构,使得紫外-可见光的透过率显著增加;7%的锑掺杂释放出了更多的载流子,使薄膜的方块电阻降低,2%的磷掺杂因准连续杂质能带的形成进一步提高了薄膜的电导率.Sb、In、P的掺入使得SnO2薄膜的紫外-可见光的透过率达83%,方块电阻达38Ω/□     

Anisotropic ferromagnetism induced in rutile single crystals by Co implantation

The magnetic and electrical properties of Co-implanted single crystalline TiO₂ rutile are presented. For fluences of the order of 10¹⁷ cm^-2 and implantation energy of 150 keV the maximum atomic concentration of cobalt is 13 at% at a depth of 65 nm from the surface. The as implanted single crystals exhibit superparamagnetic behaviour attributed to the formation of nanosized cobalt clusters. After annealing at 1073 K an anisotropic ferromagnetic behaviour emerges with the easy magnetization axis lying in the (001) plane of rutile. The ferromagnetic behaviour is associated with oriented cobalt aggregates. Electrical conductivity of the implanted samples annealed in vacuum also exhibits anisotropic behaviour at low temperatures, but no magnetoresistive effects were detected.     

一维Mn2+掺杂CdS纳米晶体的水热合成及其发光性能

用水热方法合成了一维Mn2 掺杂CdS纳米晶体.产品分别用SEM,EDS,XRD,TEM,HRTEM和PL等技术进行了表征.结果表明,掺杂Mn2 完全替代了CdS晶格中Cd2 的位置,产品具有较好的结晶性.荧光光谱中,CdS纳米晶体表面缺陷态的发射峰被完全抑制,只能观察到单一的Mn2 的发射峰.     

Fast analysis of doping agents in urine by ultra-high-pressure liquid chromatography–quadrupole time-of-flight mass spectrometry: I. Screening analysis

The general strategy to perform anti-doping analyses of urine samples starts with the screening for a wide range of compounds. This step should be fast, generic and able to detect any sample that may contain a prohibited substance while avoiding false negatives and reducing false positive results. The experiments presented in this work were based on ultra-high-pressure liquid chromatography coupled to hybrid quadrupole time-of-flight mass spectrometry. Thanks to the high sensitivity of the method, urine samples could be diluted 2-fold prior to injection. One hundred and three forbidden substances from various classes (such as stimulants, diuretics, narcotics, anti-estrogens) were analysed on a C₁₈ reversed-phase column in two gradients of 9 min (including two 3 min equilibration periods) for positive and negative electrospray ionisation and detected in the MS full scan mode. The automatic identification of analytes was based on retention time and mass accuracy, with an automated tool for peak picking. The method was validated according to the International Standard for Laboratories described in the World Anti-Doping Code and was selective enough to comply with the World Anti-Doping Agency recommendations. In addition, the matrix effect on MS response was measured on all investigated analytes spiked in urine samples. The limits of detection ranged from 1 to 500 ng/mL, allowing the identification of all tested compounds in urine. When a sample was reported positive during the screening, a fast additional pre-confirmatory step was performed to reduce the number of confirmatory analyses.     

Phase transformation and optical properties of Cu-doped ZnS nanorods

ZnS nanorods doped with 0-15 mol% of Cu have been prepared by simple solvothermal process. With gradual increase in the Cu concentration, phase transformation of the doped ZnS nanorods from wurtzite to cubic was observed. Twins and stacking faults were developed due to atomic rearrangement in the heavily doped ZnS nanorods during phase transformation. UV-vis-NIR absorbance spectroscopy ruled out the presence of any impure Cu-S phase. The doped ZnS nanorods showed luminescence over a wide range from UV to near IR with peaks at 370, 492-498, 565 and 730 nm. The UV region peak is due to the near-band-edge transition, whereas, the green peak can be related to emission from elementary sulfur species on the surfaces of the nanorods. The orange emission at 565 nm may be linked to the recombination of electrons at deep defect levels and the Cu(t₂) states present near the valence band of ZnS. The near IR emission possibly originated from transitions due to deep-level defects.