基于自适应方法的Sn/O/H/N/C/Cl反应机理简化

计算包含详细反应机理的复杂反应流问题仍然是十分费时的,已有的反应流计算方法通常采用简化的化学反应机理．传统的机理简化方法大多基于反应条件的稳态假设,如主量组分分析法等．近年来,一种基于自适应化学理论的机理简化的新方法被提出．该方法根据设定的化学精度要求,可实现详细反应机理的最优简化．对Sn/O/H/N/C/Cl详细反应机理的简化结果表明Sn CO_2=SnO CO和Sn O_2=SnO O为机理中影响Sn氧化最重要的两个基元反应．     

Alq3/ITO结构的表面和界面电子状态的XPS研究

用传统的真空蒸镀法制备了Alq3/ITO样品,并用X光电子能谱（XPS）研究了Alq3/ITO紧密接触的表面和界面电子化学状态。对Alq3/ITO样品的表面分析表明,在Alq3分子中,Al原子的束缚能（Eb)为70．7eV和75．1eV,分别对应于Al(0)和Al(Ⅲ）态;C原子的束缚能为285．8eV、286．3eV和286．8eV,分别对应于C－C、C－O和C－N键;N原子的主峰位于401．0eV,对应于C－N＝C键;而O原子主要与H原子成键,其束缚能为532．8eV。为了研究Alq3/ITO的界面电子状态,我们用氩离子束对样品表面进行了溅射剥蚀,当溅射时间分别为30,35,45分种时进行XPS采谱分析。结果表明,随着氩离子束溅射时间增长,Al2p、Cls、Nls、Ols、In3d5/2和Sn3d5/2峰都向低束缚能方向有微小移动,且Al2p、Cls和Nls峰变弱,这是受ITO中扩散进入Alq3层的O、In和Sn原子的影响所致。     

基于自适应方法的Sn／O／H／N／C／Cl反应机理简化

计算包含详细反应机理的复杂反应流问题仍然是十分费时的,已有的反应流计算方法通常采用简化的化学反应机理.传统的机理简化方法大多基于反应条件的稳态假设,如主量组分分析法等.近年来,一种基于自适应化学理论的机理简化的新方法被提出.该方法根据设定的化学精度要求,可实现详细反应机理的最优简化.对Sn/O/H/N/C/Cl详细反应机理的简化结果表明Sn CO2=SnO CO和Sn O2=SnO O为机理中影响Sn氧化最重要的两个基元反应.     

ITO/Rubrene表面及界面的AFM和XPS研究

采用原子力显微镜(AFM)和X射线光电子能谱仪(XPS)研究了氧化铟锡(ITO)/红荧烯(Rubrene)的形貌和表面、界面的电子态。AFM结果显示,ITO上的Rubrene膜有良好的均匀性。XPS结果表明:C1s谱有3个峰,位于282.50,284.70,289.30 eV,对应于C—Si、CO和C—C键。用氩离子束溅射表面,芳香碳对应的峰值逐渐增大,其他两个峰值迅速消失。随着表面O污染的去除,O1s峰先快速减弱然后逐渐增强。界面附近的O原子与C原子结合构成OC、C—O—C和醛基。In3d和Sn3d峰则缓慢增强,在界面附近峰值变得稳定。C1s、In3d、Sn3d谱峰都向低束缚能发生化学位移,表明ITO与Rubrene在界面发生了相互作用,形成一个互扩散层。     

ITO/Rubrene表面及界面的AFM和XPS研究

采用原子力显微镜（AFM）和X射线光电子能谱仪（XPS）研究了氧化铟锡（ITO）/红荧烯（Rubrene）的形貌和表面、界面的电子态。AFM结果显示,ITO上的Rubrene膜有良好的均匀性。XPS结果表明:C1s谱有3个峰,位于282.50,284.70,289.30 eV,对应于C-Si、C O和C-C键。用氩离子束溅射表面,芳香碳对应的峰值逐渐增大,其他两个峰值迅速消失。随着表面O污染的去除,O1s峰先快速减弱然后逐渐增强。界面附近的O原子与C原子结合构成O C、C-O-C和醛基。In3d和Sn3d峰则缓慢增强,在界面附近峰值变得稳定。C1s、In3d、Sn3d谱峰都向低束缚能发生化学位移,表明ITO与Rubrene在界面发生了相互作用,形成一个互扩散层。     

金属Sn薄膜的高温氧化与表面特征

侧重研究了高温氧化（300－550℃）引起金属Sn薄膜的表面显微形貌和表面氧化状态的变化．利用原子力显微镜（AFM）的测量，观察到金属Sn薄膜表面的金属晶粒呈现近似方形的显微形貌，但是金属Sn氧化薄膜表面的金属氧化物颗粒却具有近似圆形的显微形貌，因此，金属晶粒的高温氧化是一个各向异性的过程．在X射线光电子能谱（XPS）测量的基础上，不仅发现在金属Sn薄膜和金属Sn氧化薄膜的表面都存在大量的吸附氧粒子，而且发现吸附氧粒子的吸附形式与表面的氧化程度有关 关键词：     

密度泛函理论研究MN@H_2O (M=Ga,Ge, In,Sn, Sb; N=M,Al)团簇的特性

采用密度泛函理论的B3LYP, B3P86, B1B95, P3PW91和PBE1PBE方法结合SDD, LANL2DZ和CEP-121G基组计算了d~(10)组态二聚物MN(M=Ga, Ge, In, Sn和Sb; N=M和Al)的几何结构.采用B3P86/SDD进一步研究了MN@H_2O团簇的几何结构及吸附能.结果表明,水分子结合在二聚物M_2上时,对二聚物影响较大,对水分子自身影响较小.将M_2中Ga, Ge, In, Sn或Sb替换一个原子为Al时,水分子在GeAl和SnAl上的吸附能变化较大,而在GaAl, InAl和SbAl上吸附能变化较小.另外, H_2O吸附在Ga, Ge, In, Sn和Sb上时,与吸附在Al上时,吸附能的变化不大.     

软X射线辐照引起的铟锡氧化物表面光化学反应

利用XPS原位研究了Mg Kα X射线辐照对ITO表面的影响.结果表明,随着X射线辐射时间的延 长,表面辐照区域In,Sn相对含量增加,而O则逐渐减少,同时,In,Sn3d光电子峰随X射线 辐射的增强而变化.分析说明X射线的辐照导致了ITO表面光化学反应,氧的脱离使In,Sn有 被还原的趋势,受损较重的In明显存在亚氧化态.In,Sn俄歇参数的变化进一步证实ITO表面 发生了光化学反应.并讨论了X射线引起ITO表面光化学反应的机制. 关键词： X射线辐照 光电子能谱 光化学反应     

新型电子俘获型光存储材料Sr2Sn04：Sb3＋的发光性能研究

采用高温固相法在1300°C的温度获得了一种新型电子俘获型光存储材料Sr2Sn04：Sb3＋．结果表明：208nm（Sb3＋的So-P1）和265nm（1so-3P1）的紫外光是Sr2Sn04：Sb3＋的最有效信息写入光源；其发射是覆盖400-700nm的宽带（3Po1-1So），肉眼可看到淡黄色白光，色坐标为（0．341，0．395）．热释光谱研究结果表明：Sr2Sn04：Sb3＋有分别位于39°C，124°C，193°C和310°C的四个热释峰．其中，39°C的热释峰强度很低，因而Sr2Sn04：Sb3＋只具有不到140S的微弱余辉．而310°C的高温热释峰在空置1天后，仍能保持约45．6％的初始强度，并对980nm的红外光有很好的红外上转换光激励响应．因此，Sr2Sn04：Sb3＋是一种具有一定的信息存储应用潜力的新型光存储发光材料．     

生长条件和退火对金刚石薄膜光学性质的影响

提出一种分析微波等离子体化学气相沉积工艺条件对金刚石薄膜的组成和光学性质影响的方法。采用红外椭圆偏振光谱仪来分析Si衬底上金刚石薄膜的组成和光学性质，研究微波等离子体化学气相沉积法生长条件和退火工艺对金刚石薄膜的消光系数和折射率的影响。实验表明金刚石薄膜中存在C—H、C=C、O—H和C=O键，生长条件对薄膜中C—H和C=C键的含量及薄膜的折射率影响较大；薄膜经过退火后薄膜的光学性质得到明显改善。     

CuPc/ITO结构的表面和界面电子态的XPS研究

覆盖有Indium tin oxide(ITO)膜的透明导电玻璃广泛地用作有机发光器件 (OLEDs)的空穴注入电极 ,但是ITO膜的功函数通常与空穴传输材料的最高被占据分子轨道 (HOMO)不匹配。铜酞菁 (CuPc)作为缓冲层可以提高空穴从ITO向空穴传输材料的注入效率。对CuPc ITO样品的XPS表面分析表明 ,在CuPc分子中 ,铜原子显 2价 ,通过配位键和氮原子相互作用。CuPc分子中有两类碳原子 :8个C原子与 2个N原子成键 ;其余 2 4个C原子具有芳香烃性质。N原子也处在两种化学环境中 :有 4个N原子只与 2个C原子形成CNC键 ;另外 4个N原子不仅与 2个C原子成键 ,还通过配位键与Cu原子成键。用氩离子束对样品表面进行了溅射剥蚀 ,当溅射时间分别为 2 ,5 ,10min时进行XPS采谱分析 ,结果表明 ,随着氩离子束溅射时间增长 ,C 1s,N 1s峰变弱 ,Cu 2p ,O 1s,In 3d,Sn 3d峰增强 ,C 1s,N 1s,O 1s,In 3d和Sn 3d峰都向高束缚能或低束缚能方向移动 ,但它们的情况却不相同。     

PECVD制备AZO（ZnO:Al）透明导电薄膜

采用PECVD（等离子体增强化学气相沉积）工艺在普通玻璃和Si基上制备出了方块电阻低至89 Ω,可见光透过率高达79%,对基体附着力强的多晶态的AZO（ZnO:Al）薄膜.采用PECVD法制备AZO薄膜是一种有益的尝试,AZO透明导电薄膜不仅具有与ITO（透明导电薄膜,如In₂O₃:Sn）可比拟的光电特性,而且价格低廉、无毒,在氢等离子体环境中更稳定,所获结果对实际工艺条件的选择具有一定借鉴作用和参考价值. 关键词： AZO（ZnO:Al） 等离子体增强化学气相沉积 透明导电薄膜     

Investigation of oxidation process and properties of indium and tin-based thin-film heterostructures

Solid-phase processes in thin films (～200 nm) based on tin and indium oxides (ITO structures) prepared by magnetron sputtering from a composite target (93 at % In and 7 at % Sn) and by layer-by-layer deposition of In/Sn/Si and Sn/In/Si structures from two magnetrons in a single vacuum cycle have been investigated in the work under their oxidation in an oxygen flow. Two ways of optically transparent semiconductor film formation have been compared using near-edge fundamental absorption spectroscopy, x-ray diffraction analysis, and electron microscopy and dynamics of the change in their optical and structure properties has been studied. In the case of oxidation of the layer-by-layer deposited structures, the heterogeneous phase composition of the film is confirmed both by the XRD data and by the optical results. Only wide-band-gap phases with an energy of direct transitions of 3.5–3.6 eV have been found in the films prepared by magnetron sputtering from a composite target after their oxidation. These wide-band-gap phases are associated with In₂O₃ oxide and a tin-doped indium oxide compound.     

Fabrication of cosputtered Zn–In–Sn–O films and their applications to organic light-emitting diodes

Zn–In–Sn–O (ZITO) films have been grown by rf magnetron cosputtering system from ceramic oxide targets of ZnO and ITO onto glass substrate. X-ray diffraction analysis shows that the microstructure is amorphous below the substrate temperature of 250 ^°C. The films exhibit sheet resistance as low as 16.7 Ω/□ and optical transparency comparable to grater than that of Sn-doped indium oxide (ITO) films. The work function ranged 5.05–5.19 eV, which is a higher work function compared to ITO (4.7 eV). The fabricated ZITO films are used in fabrication of organic light-emitting diodes (OLEDs). The ZITO anode with the zinc content of 12.5 at.% [Zn/(Zn+In+Sn)] fabricated at 250 ^°C-based OLED shows lower turn-on voltage and higher current density compared to that of ITO-based control device.     

SEM/EDAX对腐蚀青铜器的形貌与元素分析

刮取了部分青铜器锈蚀进行了物相和成分分析,通过扫描电镜（SEM）观察青铜器锈蚀,发现锈蚀表层起鼓、发翘、瘤状突起,有的锈蚀有小脓包突起,脓包上可见小孔；扫描电镜/能谱分析（SEM/EDAX）显示腐蚀元素成分复杂,有C、O、Si、P、Sn、Cu、Pb、Ca、Fe、Al等元素；为下一步的保护工作提供了重要的参考资料.     

Low temperature synthesis of ITO nanoparticles using polyol process

A low temperature synthesis technique to prepare indium tin oxide (ITO) nanoparticles by the polyol process is proposed. On examining the phase formation of ITO nanoparticles in polyols and alcohols such as ethylene glycol, trimethylene glycol, and 1-heptanol, it was found that ITO nanoparticles could be synthesized directly without any post--annealing treatments at 175 °C in 1-heptanol. The morphology of the particles is influenced by the type of polyol. The composition of Sn in the ITO system could be easily controlled by simply varying the In/Sn precursor ratio in 1-heptanol. The low temperature synthesis method has enabled the formation of highly crystalline ITO nanoparticles with diameters less than 25 nm even at annealing temperatures as high as 700 °C.     

结晶紫-H2O体系浮选分离Au（SCN）4-

研究了结晶紫-H2O体系浮选分离A u（SCN）4-的行为及与一些金属离子分离的条件。结果表明,在水溶液中,Au（Ⅲ）与结晶紫（CV）和硫氰酸铵形成不溶于水的三元缔合物A u（SCN）4-.CV＋,此三元缔合物沉淀浮于水相上层形成界面清晰的液-固两相。当溶液中结晶紫和硫氰酸铵的浓度分别为7.0×1-0 4m ol/L和5.0×1-0 3mol/L时,Au（Ⅲ）可与R h（Ⅲ）、G a（Ⅲ）、Mn（Ⅱ）、A l（Ⅲ）、Ni（Ⅱ）、Cd（Ⅱ）、F e（Ⅱ）、Mg（Ⅱ）和Sn（Ⅳ）离子分离。该方法具有简便、快速和不污染环境等特点,在微量金的分离和富集分析中有一定的实用价值。     

Investigation of diffusion and crystallization processes in thin ITO films by temperature and time resolved grazing incidence X-ray diffractometry

Oxygen diffusion into metallic In/Sn films and crystallite growth of thin indium tin oxide (ITO) films were investigated by in situ high temperature grazing incidence X-ray diffractometry (HT-GIXRD) at temperatures ranging from 100 to 300 °C. The investigated films were deposited by dc magnetron sputtering from a metallic target at different oxygen flows and bias voltages. The deposition process influences not only the film properties but also the film reactions during the post-deposition annealing process.

The ITO formation is determined by two processes: the diffusion of oxygen into the metallic grains and a fast crystallization process. Kinetic parameters for both processes were derived. A model was developed which allows the determination of the diffusion coefficient D from the time dependence of the integral intensity of the ITO X-ray reflection. Diffusion coefficients as well as the activation energies are influenced by the bias voltage but not by the oxygen flow.

According to the Johnson–Mehl–Avrami theory, the crystallization can be described as a two-dimensional process.     

Effect of fabrication conditions on the properties of indium tin oxide powders

This paper reports that indium tin oxide （ITO） crystalline powders are prepared by coprecipitation method. Fabrication conditions mainly as sintering temperature and Sn doping content are correlated with the phase, microstructure, infrared emissivity c and powder resistivity of indium tin oxides by means of x-ray diffraction, Fourier transform infrared, and transmission electron microscope. The optimum sintering temperature of 1350℃ and Sn doping content 6～8wt% are determined. The application of ITO in the military camouflage field is proposed.