Effect of substrate and annealing on the structural and optical properties of ZnO:Al films

ZnO:Al thin films with c-axis preferred orientation were deposited on glass and Si substrates using RF magnetron sputtering technique. The effect of substrate on the structural and optical properties of ZnO:Al films were investigated. The results showed a strong blue peak from glass-substrate ZnO:Al film whose intensity became weak when deposited on Si substrate. However, the full width at half maxima (FWHM) of the Si-substrate ZnO:Al (0 0 2) peaks decreased evidently and the grain size increased. Finally, we discussed the influence of annealing temperature on the structural and optical properties of Si-substrate ZnO:Al films. After annealing, the crystal quality of Si-substrate ZnO:Al thin films was markedly improved and the intensity of blue peak (similar to 445 nm) increased noticeably. This observation may indicate that the visible emission properties of the ZnO:Al films are dependent more on the film crystallinity than on the film stoichiometry. Crown Copyright (C) 2009 Published by Elsevier Ltd. All rights reserved.

钠原子团簇性质的理论研究

本论文介绍了近五年来，对钠原子团簇的理论研究中所取得的一些有意义的结果，以及在碳团簇研究方面的初步进展。在电子基态条件下，利用距离相关的紧束缚的分子动力学模型(DDTB—MD)系统研究了钠原子团簇Na_n的结构、振动、热力学、碰撞动力学等方面的特性。在团簇Na_２、Na_3、Na_4、Na_5的结构和振动研究中，发现在低温时，钠原子团簇象刚性分子一样，会呈现出固有的振动本征谱，振动谱与原子团簇的结构密切相关，不同的异构体的振动谱可以有很大的差别，通过某一团簇的振动本征谱能够重建团簇的几何形状，可作为实验上决定原子团簇结构的探针。在实验上测量的原子团簇并非都是冷的，有时原子团簇会热到足以熔化。在对原子团簇Na_4、Na_8、Na_(20)这些有限多体在有限温度下的相变研究中，发现在钠原子团簇中普遍存在着类固-类液相变现象。在O-400 K温区系统研究了Na_4的异构化，发现当T≥100 K时，存在C_(3v)和D_(2h)两种异构体之间的转变。同时，发现当T>200 K时，D_(2h)结构的Na_4出现一种新的运动模式-赝转动。赝转动前后，分子的结构不变，只是宏观取向发生改变。通过跟踪体系势能的变化，提取出赝转动势垒为O．023 eV。对第一个满壳(Na_8)附近Na_7+Na_7、Na_8+Na_8及Na_9+Na_9体系的团簇碰撞动力学性质进行了系统性研究，深入理解团簇之间的非区域力和多种运动的耗散效应，提取了双团簇分子(Na_9)_2的特征振动频率24 cm~(-1)。利用目前计算机模拟实验中最先进最重要的第一性原理分子动力学方法(FHl96MD)优化了Na_2的键长5.789 Bohr，模拟了Na_2的分子动力学，提取了Na_2振动频率235 cm~(-1)。并在FHI96MD的基础上，发展了一个在离子基态条件(冻结离子运动)下，描述复杂凝聚态体系的电子动力学的时间相关的局域密度近似(TDLDA)模型。这个模型被成功地应用于Na_2价电子对高强度超短脉冲激光的响应、强激光场中团簇Na_2的谐波产生的研究。在电子基态条件下，发展了一个经典分子动力学模型(CMD)用于研究碳富勒烯、纳米碳管的结构、热力学性质。研究了纳米碳管中封装C_(60)链的形成。关键词：紧束缚分子动力学，时间相关的局域密度近似，钠团簇，碳纳米管

Trichloroisocyanuric acid: A convenient oxidation reagent for phase-transfer catalytic epoxidation of enones under non-aqueous conditions

Trichloroisocyanuric acid (TCCA) is a cheap, safe and readily available alternative to the commonly used hydrogen peroxide and hypochlorite for the phase-transfer catalytic epoxidation of alpha,beta-enones under non-aqueous conditions. A variety of chalcone derivatives give the corresponding epoxides with quantitative conversion and satisfactory yields in just a few hours under mild conditions. An asymmetric variant of the epoxidation can be carried out in the presence of chiral N-anthracenylmethylcinchonidine bromide catalyst giving 73-93% ees and 76-94% yields.

Calorimetric study on two biphenyl liquid crystals

The molar heat capacities of the two biphenyl liquid crystals, 3BmFF and 3BmFFXF3, with a purity of 99.7 mol% have been precisely measured by a fully automated precision adiabatic calorimeter in the temperature range between T = 80 and 350 K. Nematic phase-liquid phase transitions were found between T = 297 K and 300 K with a peak temperature of T-peak = (298.071 +/- 0.089) K for 3BmFF, and between T = 316 and 319 K with a peak temperature of T-peak = (315.543 +/- 0.043) K for 3BmFFXF3. The molar enthalpy (Delta(trs)H(m)) and entropy (Delta(trs)S(m)) corresponding to these phase transitions have been determined by means of the analysis of the heat capacity curves, which are (15.261 +/- 0.023) U mol(-1) and (51.202 +/- 0.076) J K-1 mol(-1) for 3BmFF, (31.624 +/- 0.066) kJ mol(-1) and (100.249 +/- 0.212) J K-1 mol(-1) for 3BmFFXF3, respectively. The real melting points (TI) and the ideal melting points (TO) with no impurities of the two compounds have been obtained from the fractional melting method to be (298.056 +/- 0.018) K and (298.165 +/- 0.038) K for 3BmFF, (315.585 +/- 0.043) K and (315.661 +/- 0.044) K for 3BmFFXF3, respectively. In addition, the transitions of these two biphenyl liquid crystals from nematic phase to liquid phase have further been investigated by differential scanning calorimeter (DSC) technique; the repeatability and reliability for these phase transitions were verified. (C) 2004 Elsevier B.V. All rights reserved.

N-arylamides from selenium-catalyzed reactions of nitroaromatics and amides in the presence of carbon monoxide and mixed organic bases

N-Arylamides were exclusively obtained in moderate to good yields from selenium-catalyzed reactions of nitroaromatics with amides in the presence of CO and mixed organic bases Et3N and DBU.

Determination of arsenic species by capillary zone electrophoresis with large-volume field-amplified stacking injection

Determination of arsenic species by large-volume field amplified stacking injection-capillary zone electrophoresis (LV-FASI-CZE) is reported in this paper. Whole column injection was employed. The optimum buffer pH for the separation of weak acids was discussed. It was found that the optimum buffer to analyze the stacked arsenate (As(V)), monomethylarsonate (MMA), and dimethylarsinate (DMA) was 25 mm phosphate at pH 6.5. However, the optimum buffer to analyze the concentrated arsenite (As(III)) was 20 mm phosphate - 10 mm borate at pH 9.28. The limits of detection of the method developed were 0.026 mg/L for As(III), 0.023 mg/L for As(V), 0.043 mg/L for MMA, and 0.018 mg/L for DMA. An enrichment factor of 34-100 for several arsenic species was obtained. In the end, this method was applied to determine the arsenic concentration in the environmental reference materials to show the usefulness of the method developed.

开顶箱内自然气流的湍流统计特性(英文)

开顶箱内细致的湍流交换特性刻画有助于其在外场试验中的科学应用。本研究(2004 年 5 月份)使用三维超声风温仪在开顶箱内的高频观测资料细致分析了自然状态下的开顶箱内部湍流交换主要特征统计量。结果显示,与自然条件下相比,由于开顶箱的限制,其内的湍流交换表现出了十分独特的属性。开顶箱内大多数湍流统计量表现出十分清晰的日进程。湍流近似为各向同性,并在各个方向表现出很强的相关性。气团的时空结构呈现出与开顶箱形状类似的柱状结构。开顶箱内热力驱动的连续交换过程时常受到外部大尺度气团的入侵,从而表现出较强的间歇性。图3 表4 参16。

全球环境变化与中国国家安全

20世纪90年代以来,安全概念的内涵有了重大扩展。全球环境变化作为威胁人类安全的因素之一,对国家安全和社会的发展构成了新的挑战。由全球环境变化所引发的国家安全问题一方面直接与全球环境问题相联系,另一方面是通过国际事务中的冲突表现出来的。中国未来发展面临全球环境变化的严峻挑战。中国的全球环境变化人文因素研究需要关注可能对中国国家安全产生深远影响的重大环境变化问题,重视科学地评估中国自然和社会经济系统对全球环境变化影响的脆弱性,积极推动中国国家风险管理体系建设,将全球环境变化问题纳入风险管理之列,为我国可持续

红壤丘陵区双季稻表观光合量子效率的研究

研究结果表明红壤丘陵区双季稻光光合速率响应曲线符合非直角双曲线函数,水稻旗叶、倒2叶和倒3叶表观初始光能利用效率平均值(±标准差)分别为0.0536(±0.023)、0.0511(±0.023)和0.0488(±0.025),即由旗叶向下递减;水稻光合作用最适温度为27～30℃。

Effects of ultrahigh pressure extraction conditions on yields and antioxidant activity of ginsenoside from ginseng

Ultrahigh pressure technique was employed to extract ginsenosides from roots of ginseng (Panax ginseng C.A. Meyer). The optimal conditions for ultrahigh pressure extraction (UPE) of total ginsenosides were quantified by UV-vis spectrophotometry with the ginsenoside Re as standard, the signal ginsenosides were quantified by HPLC and ELSD with ginsenosides Re, Rg(1), Rb-1, Rc and Rb-2 as standards. Orthogonal design was applied to evaluate the effects of four independent factors (extraction pressure, extraction temperature, extraction time and ethanol concentration) on the yield and 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging activity of ginsenoside, which are based on microwave extraction (ME), ultrasound extraction (UE), soxhlet extraction (SE) and heat reflux extraction (HRE) method. The results showed that UPE method can produce ginsenoside with the highest yield and the best radical scavenging activity compared to other used ones. Scanning electron microscopic (SEM) images of the plant cells after ultrahigh pressure treatment was obtained to provide visual evidence of the disruption effect.