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.     

Schottky Barrier Height Inhomogeneity of Ti／n—GaAs Contact Studied by the I—V—T Technique

The current-voltage characteristics of Ti/n-GaAs Schottky diodes measured over a temperature range of 78-299K have been interpreted on the basis of thermionic emission across an inhomogeneous Schottky contact.The experiment shows that the apparent barrier height (φap) increases from 0.437eV at 78K to 0.698eV at room temperature.the plot of φap versus 1/T does not exhibit a simple linear relationship over the whole temperature range,indicating that the barrier height distribution is more complicated than the frequently observed single Gaussian distribution.A new multi-Gaussian distribution model is developed.Our experimental results can be explained by a double Gaussian distribution of the barrier heights.The weight,the mean barrier height,and the standard deviation of the two Gaussian functions are 0.00001 and 0.99999,0.721 and 0.696,0.069 and 0.012eV,respectively.     

超重核266Hs形成截面的入射道依赖

计算和比较了²⁶Mg+²⁴⁴Cm, ²⁷Al+²⁴³Am和³²S+²³⁸U3个反应系统的俘获截面和复合核²⁷⁰Hs形成截面. 在俘获截面计算中, 考虑了靶核形变效应. 穿越库仑势垒后, 反应系统由熔合谷进入不对称裂变谷. 只有越过不对称裂变谷中的条件鞍点的事件才进入复合核组态. 我们用考虑中子流动和径向运动的二参量Smoluchowski扩散方程来处理中间阶段的动力学过程. 此外, 还计算了经4n蒸发形成超重核²⁶⁶Hs的截面. 研究表明, 入射道的势垒分布, 中间阶段的条件鞍点高度对俘获截面, 复合核形成几率, 以及最终的超重核形成截面有显著影响.     

平面波通过强度不相等的两个δ势垒问题的求解

对平面波通过强度不相等的两个δ势垒（阱）的定态薛定谔方程作了详细的理论计算，得到了此问题的解．讨论了解的物理含义，分析了入射波产生共振透射的条件及其亚稳态的描述方法     

苯甲酰苯胺激发态质子转移反应的理论研究 II: N-苯基苯甲酰胺和N-苯基苯甲亚胺酸的互变异构

用INDO系列方法对苯甲酰苯胺激发态质子转移反应进行了理论研究, 求得了基态和激发态反应的位能面、势垒过渡态和荧光位移。对整个反应的机理和应用前景进行了探讨, 有关化合物的光谱与实验结果较好地符合。     

NO2气相硝化金刚烷的计算研究

运用密度泛函理论(DFT)和半经验MO-PM3方法研究了NO₂气相硝化金刚烷反应机理. 计算结果表明, NO₂不能直接取代金刚烷H; 在B3LYP/6-311＋＋G(3df,2pd)//B3LYP/6-31G* 较高水平下, 对三个可能机理的反应势垒(E_a)的精确计算表明, 该反应的决速步骤为NO₂中O和N进攻1-H的竞争过程, 且1-硝基金刚烷为主要产物. NO₂中O进攻1-H决速反应过程中, 分子几何、原子自然电荷及IR光谱变化表明, C—H键的断裂和N—H键的形成是一个协同过程; 参与新键形成和旧键断裂原子C(1), H(11), O(28), O(29)和N(27)的原子自然电荷及与其相关的键长、键角有明显的变化. 反应过程中体系偶极矩的变化表明, 极性溶剂能降低反应势垒, 有利于反应的进行.     

共聚物配体交替结构与其催化活性关系的理论研究

本文采用以ASED-MO(含原子对排斥的EHMO法)为基础的结构自动优化的EHTOPT法及Monte-Carlo法, 对甲醇羰基化制乙酸催化剂的共聚物配体交替结构进行了理论研究。计算了AA, AB, BB, BA二聚反应的反应途径, 找出了过渡态, 并确定了反应活化势垒。在假设两反应频率因子相同的前提下, 求出竞聚率, 采用Monte-Carlo法模拟共聚物结构, 计算出共聚物配体中起催化活性的AB交替结构所占比率。比较不同共聚物配体的活性, 并研究了温度及单体配比对共聚物配体交替结构的影响。     

A new aluminum iron oxide Schottky photodiode designed via sol–gel coating method

A novel aluminum iron oxide(Al/AlFe2O4/p-Si) Schottky photodiode was successfully fabricated via the sol–gel coating process. The microstructure of the spinel ferrite(AlFe2O4) was examined by atomic force microscopy. The current–voltage characteristics of the fabricated photodiode were studied under dark and different illumination conditions at room temperature. By using the thermionic emission theory, the forward bias I–V characteristics of the photodiode are analyzed to determine the main electrical parameters such as the ideality factor(n) and barrier height(ΦB0) of the photodiode. The values of n and ΦB0 for all conditions are found to be about 7.00 and 0.76 eV, respectively. In addition,the values of series resistance(Rs) are determined using Cheung's method and Ohm's law. The values of Rs and shunt resistance(Rsh) are decreased with the increase of illumination intensity. These new spinel ferrites will open a new avenue to other spinel structure materials for optoelectronic devices in the near future.