Thermal stress reduction of GaAs epitaxial growth on V-groove patterned Si substrates

We investigate the thermal stresses for GaAs layers grown on V-groove patterned Si substrates by the finite-element method. The results show that the thermal stress distribution near the interface in a patterned substrate is nonuniform,which is far different from that in a planar substrate. Comparing with the planar substrate, the thermal stress is significantly reduced for the Ga As layer on the patterned substrate. The effects of the width of the V-groove, the thickness, and the width of the SiO₂ mask on the thermal stress are studied. It is found that the SiO₂ mask and V-groove play a crucial role in the stress of the Ga As layer on Si substrate. The results indicate that when the width of V-groove is 50 nm, the width and the thickness of the SiO₂ mask are both 100 nm, the Ga As layer is subjected to the minimum stress. Furthermore,Comparing with the planar substrate, the average stress of the Ga As epitaxial layer in the growth window region of the patterned substrate is reduced by 90%. These findings are useful in the optimal designing of growing high-quality Ga As films on patterned Si substrates.     

LC-MS/MS methods for determination of unstable pivmecillinam and mecillinam in acidified human plasma: Application to a pharmacokinetic study

Pivmecillinam, the ester of biologically active antibiotic mecillinam, is an effective oral preparation to treat urinary tract infections. To study pharmacokinetics in humans, LC-MS/MS methods were developed to quantify pivmecillinam and mecillinam in human plasma, respectively. Considering cephalexin as internal standard, analytes were separated on UltimateXB-C18 columns after protein precipitation by acetonitrile. The mobile phase was composed of water containing 0.1% formic acid and methanol. The multiple reactions monitoring transitions of m/z 440.2→167.1, 326.1→167.1, and 348.1→158.1 were selected to inspect pivmecillinam, mecillinam, and the internal standard in positive ion mode. No apparent matrix effect was perceived. Linearities were obtained over calibration ranges of 0.0500–12.0 and 10.0–15,000 ng/mL, respectively. The intraday precisions were below 5.5%, the interday precisions were below 6.1%, and accuracies were within –8.1 to 13.0%. Stability tests were conducted and an acidification step was explored to enhance the stability of pivmecillinam and mecillinam. Further stability was validated under various storage and processing conditions. Both methods were applied to a pharmacokinetic study of pivmecillinam and mecillinam after oral administration of 400 mg pivmecillinam hydrochloride tablets in healthy Chinese subjects.     

基于配位键和次级作用力协同效应构建的两个Co (Ⅱ)/Cd (Ⅱ)配位超分子网络的结构及荧光性质

以3-羧基-1-（4-羧基苄基）吡啶溴酸盐（（H₂L） Br）分别与Co （Ⅱ）和Cd （Ⅱ）金属盐反应,制备了2个配合物[Co （L）₂（H₂O）₄]·2H₂O （1）和[Cd （L）2（H₂O）]·3H₂O （2）。晶体结构分析揭示配合物1是一个中性的单核配合物,其拥有丰富的并可作为超分子合成子的氢键和π-π作用力组分。对于1,单核的[Co （L）₂（H₂O）₄]实体首先通过氢键形成具有孔道结构的二维层,该二维层进一步通过π-π堆积作用形成三维的多孔配位超分子。配合物2具有一维的“之”字形链状结构,该链通过悬挂的L配体之间的π-π作用力形成一维梯形结构。该一维梯形链进一步通过梯形边之间存在的2种π-π堆积作用形成波浪状的二维层。二维层进一步通过8种类型的O—H…O氢键连接形成三维的超分子结构。根据拓扑的观点,配合物2中的一维链采取胶合板排列。此外,配合物2显示了强的紫外荧光发射,平均寿命为2.54 ns。     

含绿色荧光蛋白发色团双自由基分子的非线性光学性质

采用密度泛函理论(DFT)方法研究了系列含绿色荧光蛋白发色团双自由基分子光学异构体的几何结构、极化率(αs)和第一超极化率(βtot).结果表明,引入电子给受体取代基使分子的极化率增大,而对第一超极化率有不同影响.对于光照前的反式结构,引入电子受体βtot值增加,且βtot值随取代基吸电子能力的增强而增大;引入电子给体βtot值降低,且βtot值随取代基给电子能力的增强而减小.当分子变成相应的顺式结构时,其βtot值变化趋势与反式结构的结果正好相反.光异构化前后分子的βtot值变化不同,引入电子受体使顺式结构的βtot值比反式结构的小,其中―NO2使顺式结构的βtot值减小为反式结构的1/6;引入电子给体使反式结构的βtot值比顺式结构的小,其中―NH2使反式结构的βtot值减小为顺式结构的1/6.从而,光异构化起到调节非线性光学(NLO)响应的作用.     

拓扑绝缘体(Bi0.5Sb0.5)2Te3薄膜中的线性磁阻

本文报道了拓扑绝缘体(Bi_0.5Sb_0.5)₂Te₃薄膜中线性磁阻问题的系统性研究工作. 此体系中, 线性磁阻在很宽的温度和磁场范围内出现: 磁场高达18 T时磁阻仍没有饱和趋势, 并且当温度不高于50 K时, 线性磁阻的大小对温度的变化不敏感. 栅压调控化学势可明显改变线性磁阻的大小. 当化学势接近狄拉克点时, 线性磁阻最为显著. 这些结果说明电荷分布的不均匀性是引起该材料线性磁阻的根源.     

窄缝中气泡在磁性液体中的上升与变形

对窄缝中气泡在磁性液体中的上升与变形进行了可视化研究。定性分析了纳米磁性颗粒引发的黏度效应及表面活性剂分子依附作用对气泡上升速度与形状的影响。试验工质为体积浓度6.33%的水基Fe_3O_4磁性液体,同时对比了质量浓度25%的四甲基氢氧化铵水溶液、质量分数30%和50%的蔗糖溶液以及水中气泡的上升运动。窄缝间隙分别为1 mm和2 mm,气泡由底部不同直径的圆孔产生。试验结果表明:由于活性剂分子的存在,磁性液体气泡上升过程中由扁椭圆形渐转变为上圆下平的冠状,而其略大于水的黏度使气泡在1 mm窄缝中保持直线上升运动,但窄缝间隙增大到2 mm后,磁性液体中气泡的运动轨迹仍会发生振荡。     

A Supercoherent State and a New Inhomogeneous Differential Realization of the SPL(2,1) Superalgebra

The supercoherent state of the SPL(2,1) superalgebra is constructed and its properties are discussed in detail. The new inhomogeneous differential realizations of the SPL(2,1) superalgebra are obtained.     

含有噻唑生色团的Y-型有机分子的二阶非线性光学性质

采用密度泛函理论(DFT)B3LYP/6-31G*方法优化了一系列含有噻唑生色团的Y-型有机杂环分子的几何构型, 在此基础上结合有限场(FF)方法和含时密度泛函理论(TD-DFT)对分子的非线性光学(NLO)活性和电子光谱进行计算分析. 结果表明, 这些分子具有A-π-D-π-A(A: 受体, D: 给体)结构, 分子基态偶极矩、极化率和二阶NLO系数(β)随支链共轭桥的增长及生色团共轭效应的增大而增大. 同时, 该系列有机杂环分子的二阶极化率总的有效值(βtot)与其前线分子轨道能级相关, 分子的前线分子轨道能级差越小, βtot值越大.     

高速高饱和单行载流子光探测器的设计与分析

设计了一种In P基的背入射台面结构的单行载流子光探测器.通过在吸收层中采取高斯型掺杂界面及引入合适厚度和掺杂浓度的崖层,使得光探测器同时具备了高速和高饱和电流特性.理论分析表明,在光敏面为14μm2、反向偏压为2 V条件下,该器件的3 d B带宽可达58 GHz,直流饱和电流高达158 m A.在大功率光注入条件下,详细分析了光探测器带宽降低和电流饱和现象,得出能带偏移和电场坍塌是其根本原因的结论.     

Accurate ab initio-based DMBE potential energy surface for HLi2(X 2A′) via scaling of the external correlation

A globally accurate potential energy surface is reported for the electronic ground-state HLi₂ by fitting ab initio energies to double many-body expansion formalism. The total 3726 ab initio energies used to map the HLi₂ potential energy surface are calculated using the multi-reference configuration interaction method, with their dynamical correlation being semiempirically corrected by the double many-body expansion-scaled external correlation method. The current potential energy surface generates an excellent fit of the ab initio energies, showing a small root-mean squared derivation of 0.636 ? kcal ? mol^-1. The topographical features of the HLi₂ potential energy surface are examined in detail, which concludes that the H + Li₂(X ? ¹ Σ _g ) → Li + LiH(X ? ¹ Σ) reaction is essentially barrierless and the exothermicity is calculated to be 33.668 ? kcal ? mol^-1, thus corroborates the available experimental and theoretical results.