四角晶相HfO2(001)表面原子和电子结构研究

采用基于第一性原理的密度泛函理论研究了四角晶相二氧化铪(t-HfO₂)体相及 其(001)表面的原子几何与电子结构.理论计算结果表明，t-HfO₂(001)表面不会 产生重构现象.与体相电子结构相比, t-HfO₂(001)表面态密度明显高于体相态 密度.其次，表面原子的态密度更靠近费米能级(E_F)，价带往低能量处移动，并 有表面态产生.计算结果表明了t-HfO₂表面禁带宽度明显低于体相的禁带宽度. t-HfO₂(001)的表面态产生以及表面禁带宽度减小是由于Hf原子与O原子的配位 数减少，表面原子周围的环境发生变化而引起的. 关键词： 密度泛函理论 2(001)')" href="#">t-HfO₂(001) 表面电子结构     

Optimization of High-Order Harmonic by Genetic Algorithm for the Chirp and Phase of Few-Cycle Pulses

The brightness of a particular harmonic order is optimized for the chirp and initial phase of the laser pulse by genetic algorithm. The influences of the chirp and initial phase of the excitation pulse on the harmonic spectra are discussed in terms of the semi-classical model including the propagation effects. The results indicate that the harmonic intensity and cutoff have strong dependence on the chirp of the laser pulse, but slightly on its initial phase. The high-order harmonics can be enhanced by the optimal laser pulse and its cutoff can be tuned by optimization of the chirp and initial phase of the laser pulse.     

聚乙炔的CH面外振动红外光谱研究

采用从头计算方法，计算了反式和顺式聚乙炔的氢原子在垂直于聚乙炔分子面方向振动的红外光谱，计算表明，Gibson等用红外吸收实验所测得的谱线的确是聚乙炔的CH面外振动产生的谱线，经100℃长时间加热后，顺式聚乙炔变为反式聚炔，但波数为740cm^-1的谱级仍保留5％的强度。     

氢谱在甾醇类化合物定量和纯度分析中的应用

用^1HNMR谱可定量确定繁茂膜海绵(Hymeniacidon perleve)中分离得到的结构类似的甾醇类化合物的含量，这种方法是对鉴定分析组成复杂而性质很相近的天然甾醇化合物的新思路。     

三波长-分光光度法测定黑沙蒿中的总黄酮

以野樱素为对照品、 AlCl3作显色剂,建立了三波长-分光光度法测定黑沙蒿中主要化学成分黄酮类化合物的方法.该方法可校正混浊背景倾斜度的影响,并能消除重叠吸收曲线的干扰.方法的线性范围为1.12～13.44 μg/mL,相关系数r=0.9999,适用于植物中总黄酮的测定.     

共孔径偏振耦合分光系统中反射镜造成的相位延迟差的测量

 激光信标共孔径发射接收偏振分光系统的动态相位补偿需要测量望远镜各反射镜对s光和p光的相位延迟差。利用Stokes矢量和Mueller矩阵建立了物理模型，并推导出用测得的回光功率计算相位延迟差的解析式。提出一种通过实验测量回光功率计算反射镜相位延迟差的方法，解决了在0～2p范围内唯一确定反射镜相位延迟差的问题。实际测量了两块反射镜的相位延迟差，并将测量结果用于动态相位补偿偏振分光实验，验证了该方法的正确性。分析了偏振分光棱镜、法拉第旋光器以及近似计算这3个主要的测量误差源，并估计总测量误差约为1°。     

Electrical Characterization of Metal-Insulator-Metal Capacitors with Atomic-Layer-Deposited HfO2 Dielectrics for Radio Frequency Integrated Circuit Application

Metal-insulator-metal （MIM） capacitors with atomic-layer-deposited HfO2 dielectric and TaN electrodes are investigated for rf integrated circuit applications. For 12nm HfO2, the fabricated capacitor exhibits a high capacitance density of 15.5fF/μm2 at 100kHz, a small leakage current density of 6.4 × 10^-9 A/cm^2 at 1.8V and 125℃, a breakdown electric field of 2.6 MV//cm as well as voltage coefficients of capacitance （VCCs） of 2110ppm/V^2 and -824 ppm/V at 100kHz. Further, it is deduced that the conduction mechanism in the high field range is dominated by the Poole-Frenkel emission, and the conduction mechanism in the low field range is possibly related to trap-assisted tunnelling. Finally, comparison of various HfO2 MIM capacitors is present, suggesting that the present MIM capacitor is a promising candidate for future rf integrated circuit application.     

钙和钒离子对钒-溴过氧化物酶催化 H2O2 氧化环己烯反应的影响

 在溴化钾存在下, 大型海洋藻类珊瑚藻的钒-溴过氧化物酶 (V-BPO) 可在常温下催化 H₂O₂ 环氧化环己烯生成环氧环己烷. 通过用含 1.0 mmol/L 钒离子和 1.0 mmol/L 钙离子的缓冲溶液透析 V-BPO, 用恒流泵向反应体系中连续添加 H₂O₂, 并优化其它反应条件, 可提高该催化反应时空收率. 在优化的反应条件下, 产物环氧环己烷的时空收率为 4.79 g/(h•L), 对 H₂O₂ 的收率为 74%, 均比文献最高值提高了 78%.     

Effect of N2 Plasma Annealing of Properties of Fluoring Doped Silicon Dioxide Films with Low Dielectric Constant for Ultra—Large—Scale Integrated Circuits

The influence of N2 plasma annealing on the properties of fluorine doped silicon oxide (SiOF) films is investigated.The stability of the Dielectric constant of SiOF film is remarkably improved by the N2 plasma annealing.After enduring a moisture absorption test for six hours in a chamber with 60% humidity at 50℃,the dielectric constant variation of the annealed SiOF films is only 1.5%,while the variation for those SiOF films without annealing is 15.5%.Fourier transform infrared spectroscopic results show that the absorption peaks of Si-OH and H-OH of SiOF films are reduced after the N2 plasma annealing because the annealing can wipe off some unstable Si-F2 bonds in SiOF films.These Unstable Si-F2 bonds are suitable to react with water,resulting in the degradation of SiOF film properties.Therefore,the N2 plasma annealing meliorates the properties of SiOF films with low dielectric constant.     

应用氢谱发现微量天然产物中甾醇类化合物及其定量的初探

在研究黄海繁茂膜海绵的天然产物时，发现5β-CHOLESTAN-3β-OL在其体内大量存在；通过¹H NMR谱发现还有少量CHOLESTEROL的存在. 在GC-MS谱图中，并未分析得到CHOLESTEROL. 通过标准品5β-CHOLESTAN-3β-OL和CHOLESTEROL混合物的¹H NMR谱图，对难分离的甾类化合物用¹H NMR谱定量进行初探.