分子和金表面相互作用的第一性原理研究

从第一性原理出发利用密度泛函理论研究了 4 ,4′ 二巯基联苯分子和金表面的相互作用 ,并利用了前线轨道理论和微扰理论定量地确定了该相互作用能常数. By using density functional theory, we have investigated the interaction between a thiol-phenyl molecule (4-4′-dimercaptodibenzene) and a gold surface. The frontier orbit theory and the perturbation theory are also employed to determine quantitatively the constant of interaction energy. The results show that the bonding between the sulfur atom and the gold atoms corresponds mainly to the covalent bond and some molecular orbits are extended over the molecule and gold cluster which certainly give channels...     

Effects of Substrate Temperature on Helium Content and Microstructure of Nanocrystalline Titanium Films

Helium-charged nanocrystalline titanium films have been deposited by HeAr magnetron co-sputtering. The effects of substrate temperature on the helium content and microstructure of the nanocrystalline titanium films have been studied. The results indicate that helium atoms with a high concentration are evenly incorporated in the deposited titanium films. When the substrate temperature increases from 60℃ to 350℃ while the other deposition＇parameters are fixed, the helium content decreases gradually from 38.6 at.% to 9.2at.%, which proves that nanocrystalline Ti films have a great helium storage capacity. The 20 angle of the Bragg peak of （002） crystal planes of the He-charged Ti film shifts to a lower angle and that of （100） crystal plane is unchanged as compared with that of the pure Ti film, which indicates that the lattice parameter c increases and a keeps at the primitive value. The grain refining and helium damage result in the diffraction peak broadening.     

Monte Carlo方法研究低能电子束曝光沉积能分布规律

建立一个描述低能电子在多元多层介质中散射的物理模型,运用MonteCarlo方法模拟低能电子在靶体胶衬底中的复杂散射过程,在此基础上通过大量计算研究入射束能、胶层厚度、衬底材料等不同曝光条件对抗蚀剂沉积能密度分布的影响,获得沉积能分布规律:适量的低束能、薄胶层、低原子序数衬底可以使前散射电子对胶中沉积能密度分布的贡献增大、背散射电子的贡献减小,从而提高曝光分辨率. 关键词： 电子束曝光 MonteCarlo方法 低能电子散射 能量沉积     

Formation of Interfacial Layers in LaAlO3/Silicon during Film Deposition

We have studied the interracial reactions between amorphous LaAlO3 thin films and Si substrates, using high- resolution transmission electron microscopy and x-ray photoelectron spectroscopy. It has been shown that the interracial layer between LaAlO3 film and Si substrate chemical states show that the ratio of La 4d3/2 to Al 2p is SiLaxAlyOz. The depth distributions of La, Si and Al of the interfacial layer remains unchanged with the depth compared to that of the LaAlO3 film. Moreover, the Si content, in the interracial layer gradually decreases with increasing thickness of the interracial layer. These results strongly suggest that the Al element is not deficient in the interracial layer, as previously believed, and the formation of a SiLaxAlyOz interracial layer is mainly due to the diffusion of Si from the substrate during the LaAlO3 film deposition. With the understanding of the interracial layer formation, ones can control the interface characteristics to ensure the desired performances of devices using high-k oxides as gate dielectrics.     

CHBr薄膜制备的初步研究

碳氢（cH）及其掺杂材料常被用作ICF实验靶丸烧蚀层材料。制备CH薄膜及其掺杂材料的方法有很多，诸如：离子束辅助沉积、离子溅射沉积、低压等离子体化学气相沉积（LPPCVD）等。近年来，详细研究了LPPCVD法制备CH薄膜的制备方法与工艺，形成了比较成熟的技术路线与工艺路线，并为“神光”实验提供了一系列实验靶丸。     

氧碘化学激光气固相化学反应体系热力学分析

氧碘化学激光器（COIL）的发展已经到了提高系统安全性和工作环境适应性、降低系统复杂性阶段，而改进O2（^1△g）的产生方式和方法正是这个阶段的重要工作内容之一。近期，美国空军研究实验室运用气-固相反应方式产生O2（^1△g）。采用碱金属过氧化物或碱土金属过氧化物与卤化氢反应，生成O2（^1△g）。通常气一固相反应有着反应速度慢，接触面积小，反应产物难以脱出固体表面的缺陷，使得产出率低，而不被广泛采用。但随着表面化学研究的突飞猛进，借助表面活化分子，特殊性质的表面构造，大表面的构造，都为气一固相反应的进行提供了可行途径。如果此方法能用在氧碘激光器上，将克服传统方法的诸多不足。     

由美国"国家科学教育标准"想到的--浅议化学实验教学中的探索性学习

1　美国“国家科学教育标准”中有关探索性学习的本质　　 1996年 ,在提高全体学生科学素养 (ScientificLiteracy)的背景下 ,美国国家研究院 (NRC)正式出版了“国家科学教育标准”(NationalScienceEduca tionStandards,NSES)。这是美国科学教育史上第一个“国家标准” ,具有鲜明的特征和丰富的内涵。“国家标准”在本质上是一种“以标准为基础的”科学教育改革方案 ,“提高所有学生的科学素养”是贯穿“国家标准”的一个首要目标 ,而“作为探究的科学 (ScienceasInquiry) ;是“科学内容标准”的一项重要内容。美国“国家科学教育标准…     

对氢硫酸变质(浑浊)、失效的再实验与再思考

半瓶装或敞口置放的氢硫酸容易变质(浑浊)、失效,这似乎是尽人皆知的常识,可我们的实验却意外地发现了许多新的实验事实和实验现象,很值得研究.     

"自主创新"教学模式在化学奥赛培训中的实践与研究

本文简述了“自主创新”教学模式的形式及涵义，并把近年来在化学奥赛培训中对“自主创新”教学模式的实践体会作了归纳与总结。其中概述了“自主创新”教学模式在培养学生自学能力、实验能力及创新能力的方法与措施作了较深入的分析。