Au(111)上烷烃硫醇SAMs表面应力的理论研究

应用已建立的关于金属表面吸附层中表面应力的统计热力学理论 ,计算了Au(111)上烷烃硫醇SAMs的表面应力及其与烷烃硫醇链长、吸附覆盖度的定量关系 .计算结果与实验相符 ,较好地解释了Berger等人的实验结果 ,特别是解决了在表面应力符号性质上理论与实验的矛盾 .在表面吸附层应力的多种物理起源中 ,通过底物的分子间作用力有着决定性的贡献 ,揭示了分子的吸附能间接地起着重要作用 .这与阴离子化学吸附体系Cl-/Au(111)的有关研究结果相同 .     

Dissociative Chemisorption of an H2（v,j） Molecule on Rigid Ni （100） Surface： Dependence on Surface Topologies and Initial Rovibrational States of the Molecules

The H2(v,j) Ni(100) collision system has been studied to understand the effects of the surface sites and initial rovibrational states of the molecule on molecule-surface interactions, by a quasiclassical molecular dynamic simulation method. Dissociative adsorption of an H2 molecule on the rigid Ni(100) surface is investigated at topologically different three sites of the surface. Interaction between the molecule and Ni surface was described by a London-Eyring-Polani-Sato (LEPS) potential. Dissociative chemisorption probabilities of the H2(v, j) molecule on various sites of the surface are presented as a function of the translation energies between 0.001-1.0eV. The probabilities obtained at each collision site have unique behaviour. At lower collision energies, indirect processes enhance the reactivity, effects of the rotational excitations and impact sites on the reactivity are more pronounced. The results are compared with the available studies. The physical mechanisms underlying the results and quantum effects are discussed.     

过渡金属表面γ-氨丙基三甲氧基硅烷膜的研究

本文对在过渡金属铁、镍电极表面制备得到的γ-氨丙基三甲氧基硅烷(γ-APS)膜进行了研究。实验中对硅烷膜用X-射线光电子能谱(XPS)、现场表面增强拉曼散射光谱(SERS)和原子力显微镜(AFM)进行了表征。X-射线光电子能谱(XPS)的结果发现存在两个N1s峰,表明γ-APS膜中的氨基有两种存在方式:自由氨基和质子化氨基。实验中还发现现场表面增强拉曼散射光谱(SERS)是研究金属/γ-APS体系中界面层结构非常有效的手段,SERS结果表明硅醇羟基和氨基发生了竞争吸附,且γ-APS分子在外加电位等条件的影响下吸附状态会发生一定变化。原子力显微镜(AFM)的表征结果在微观上显示电极表面的γ-APS膜上形成了一种较规则的微孔结构,这种结构可能与基底的性质有关。     

Electron Holography of Barrier Structures in Co／ZrAlOx／Co Magnetic Tunnel Junctions

We investigate the potential profiles and elemental distribution of barriers in Co/ZrAlOx/Co magnetic tunnel junctions (MTJs) using electron holography (EH) and scanning transmission electron microscopy. The MTJ barriers are introduced by oxidizing a bilayer consisting with a uniform 0.45-nm Al layer and a wedge-shaped Zr layer (0-2 nm). From the scanning transmission electron microscopy, AlOx and ZrOx layers are mixed together, indicating that compact AlOx layer cannot be formed in such a bilayer structure of barriers. The Eli results reveal that there are no sharp interfaces between the barrier and magnetic electrodes, which may be responsible for a smaller tunnelling magnetoresistance compared with the MTJs of Co/AlOx/Co.     

螺旋线径向挤压变形对其慢波结构冷测特性的影响

 介绍了用MAFIA软件的准周期边界条件计算螺旋线行波管慢波结构的色散和耦合阻抗，以及用ANSYS软件对螺旋线径向挤压变形建模的方法，并对螺旋线受挤压径向变形对其冷测特性的影响进行了详细的分析。结果表明:螺旋线径向挤压变形会导致相速增大，而在通常的变形范围内耦合阻抗也会增加；当变形继续增大时耦合阻抗上升到最大值后开始下降。     

耦合映像格子中时空混沌的状态反馈控制

利用状态反馈的方法，实现了耦合映像格子中时空混沌的稳定控制.反馈方式可以是没有延迟的，也可以是有延迟的；控制方式可以是连续的，也可以是脉冲的.数值模拟结果证明了状态反馈方法的有效性. 关键词： 耦合映像格子 时空混沌 状态反馈控制     

TiN和Ti1-xSixNy薄膜的微观结构分析

使用x射线衍射(XRD)、x射线光电子谱(XPS)、高分辨透射电子显微镜(HRTEM)和原子力显微镜(AFM)多种观测手段分析了TiN薄膜和Ti1-xSixNy纳米复合薄膜的微观结构.实验分析证明Ti1-xSixNy薄膜是由直径为3-5nm的纳米晶TiN和非晶Si3N4相构成,并且Ti1-xSixNy薄膜的表面粗糙度小于相同条件下制备的TiN薄膜,在Ti1-xSixNy薄膜体系的自由能中引入界面能的概念,在此基础上分析了体系中TiN晶粒的取向问题.     

耦合非线性Schrdinger系统的多辛差分格式

近年来,Bridges等人在Hamiltonian力学意义下,直接把有限维Hamiltonian系统推广到无穷维,通过引入新的函数坐标,使得偏微分方程在时间和空间的各个方向上都有各自不同的有限维辛结构,这样原偏微分方程就由各个有限维辛结构以及右端的梯度函数决定,称这样的方程为多辛Hamiltonian系统.多辛Hamiltonian系统满足多辛守恒定律,满足多辛Hamiltonian系统的多辛守恒律的离散算法称为多辛算法.以耦合非线性Schr dinger方程为例,研究无穷维Hamiltonian系统的多辛算法,验证了两孤立子碰撞后会发生相互通过、反射及融合现象.     

光场与Ⅴ型三能级原子依赖强度耦合系统场熵的演化特性

研究了光场与v型三能级原子依赖强度耦合系统场熵的演化特性,讨论了单光子跃迁失谐量和初始光子数对场熵演化的影响.研究结果表明,当失谐量比较小且初始光场较弱时,场熵的时间演化行为与单光子JaynesCummings模型相似;当失谐量足够大或初始光场足够强时,场熵的时间演化表现出类似于双光子Jaynes-Cummings 模型中场熵演化的周期性.     

Studies on the Adsorption of Asymmetrical Triblock Copolymers by Scheutjens-Fleer Theory and Monte Carlo Simulation

The adsorption of asymmetrical triblock copolymers from a non-selective solvent on solid surface has been studied by using Scheutjens-Fleer mean-field theory and Monte Carlo simulation method on lattice model. The main aim of this paper is to provide detailed computer simulation data, taking A8-kB20Ak as a key example, to study the influence of the structure of copolymer on adsorption behavior and make a comparison between MC and SF results. The simulated results show that the size distribution of various configurations and density-profile are dependent on molecular structure and adsorption energy. The molecular structure will lead to diversity of adsorption behavior. This discrepancy between different structures would be enlarged for the surface coverage and adsorption amount with increasing of the adsorption energy. The surface coverage and the adsorption amount as well as the bound fraction will become larger as symmetry of the molecular structure becomes gradually worse. The adsorption layer becomes thicker with increasing of symmetry of the molecule when adsorption energy is smaller but it becomes thinner when adsorption energy is higher. It is shown that SF theory can reproduce the adsorption behavior of asymmetrical triblock copolymers. However, systematic discrepancy between the theory and simulation still exists.The approximations inherited in the mean-filed theory such as random mixing and the allowance of direct back folding may be responsible for those deviations.