氧化铝/氮化硅双层膜晶硅钝化的开尔文探针力显微镜研究

对晶体硅(c-Si)太阳能电池而言, 氧化铝(AlOx)是一种广泛使用的钝化材料, 因为它具有优异的沉积保形性和良好的钝化质量. 为了确保AlOx发挥其良好的钝化效果, 在沉积后退火并氢化处理是必不可少的. 通过在AlOx薄膜上沉积氢化氮化硅(SiNx:H)来实现氢化, 利用开尔文探针力显微镜研究了在不同热处理和氢化作用下, AlOx/SiNx:H双层薄膜功函数的变化, 并基于沉积薄膜所含氢与固定电荷展开了讨论. 发现钝化质量和功函数之间有相关性, 影响因素包括薄膜厚度、氢化与热处理顺序.     

Influence of ultrasound on the functional characteristics of indigenous varieties of mango (Mangifera indica L.)

The present study was conducted to evaluate the effect of ultrasonic (US) treatment on chemical characteristics and antioxidant potential of pulps obtained from eight mango varieties indigenous to Pakistan. There was a significant (p < 0.05) effect of varieties and US treatment on chemical characteristics i.e. pH, acidity, TSS, vitamin C contents, total sugars (%), reducing sugars (%) and non-reducing sugars (%). Microstructure evaluation of pulp from all mango varieties showed deshaped middle lamella and cell wall of cells after 8 min of US treatment. At 4 min of US treatment as per shaped cell wall and middle lamella, the chemical characteristics and antioxidant potential were higher. The total phenolics (TP), flavonoids (TF) and total antioxidant activity (TAA) of pulp from most varieties increased significantly (p < 0.05) after US treatment for 4 min but decreased successively after each treatment i.e. 8 and 12 min. The maximum value (314.17 μg AAE/mL pulp) of DPPH was shown by pulp from Dosehri and the minimum (158.67 μg AAE/mL pulp) was found in pulp from Langra before US treatment. The DPPH values of pulp from most of the varieties increased significantly (p < 0.05) after US treatment for 4 min but decreased successively after each treatment but pulp from Langra showed increasing trend after 8 min of US treatment which decreased after 12 min of treatment. The total anthocyanin (TA) values of pulp from Chaunsa, Dosehri, Sindhri, Gulab Khas and Langra increased abruptly after US treatment for 4 min but decreased successively after subsequent treatment. The pulp from Desi, Anwar Ratol, Gulab Khas and Langra showed an abrupt decrease in TA after 8 min of US treatment. An increasing trend of values of total carotenoids (TC) was shown by pulp from all mango varieties after 4 min of US treatment but decreasing trend was observed with subsequent increase in time of US treatment.     

三维位势问题的梯度边界积分方程的新解法

三维位势问题的边界元分析中,关于坐标变量的边界位势梯度的计算是一个困难的问题. 已有一些方法着手解决这个问题,然而,这些方法需要复杂的理论推导和大量的数值计算. 本文提出求解一般边界位势梯度边界积分方程的辅助边值问题法. 该方法构造了与原边界值问题具有相同解域的辅助边值问题,该辅助边值问题具有已知解,因此通过求解此辅助边值问题,可获得梯度边界积分方程对应的系统矩阵,然后将此系统矩阵应用于求解原边值问题,求解过程非常简单,只需求解一个线性系统即可获得原边值问题的解. 值得注意的是,在求解原边值问题时,不再需要重新计算系统矩阵,因此辅助边值问题法的效率并不很差. 辅助边值问题法避免了强奇异积分的计算,具有数学理论简单、程序设计容易、计算精度高等优点,为坐标变量梯度边界积分方程的求解提供了一个新的途径. 3个标准的数值算例验证了方法的有效性.      

The energy-critical nonlinear wave equation with an inverse-square potential

We study the energy-critical nonlinear wave equation in the presence of an inverse-square potential in dimensions three and four. In the defocussing case, we prove that arbitrary initial data in the energy space lead to global solutions that scatter. In the focusing case, we prove scattering below the ground state threshold.     

Revealing and comparing different excited-state intramolecular proton transfer processes for 3-(4-dimethylamino-phenyl)-1-(4-fluoro-2-hydroxy-phenyl)-propenone and 3-(4-dimethylamino-phenyl)-1-(4-fluoro-2-hydroxy-phenyl)-3-hydroxy-propenon

Two novel 2′-hydroxychalcone derivatives (i.e., M1 and M2) are explored in this work. We mainly focus on investigating the effects of photoexcitation on hydrogen bonds and on the excited-state intramolecular proton transfer (ESIPT) process. On the basis of calculations of electrostatic potential surface and intramolecular interactions, we verify the formation of hydrogen bond O1 H2···O3 in both S₀ and S₁ states. Exploring the ultraviolet–visible spectra in the liquid phase, our simulated results reappear in the experimental phenomenon. Analyzing molecular geometry and infrared stretching vibrational spectra, we confirm O1 H2···O3 is strengthened for both M1 and M2 in the S₁ state. We further confirm that charge redistribution facilitates ESIPT tendency. Constructing potential energy curves, we find the ultrafast ESIPT behavior for M1, which is because of the deficiency of side hydroxyl moiety comparing with M2. This work makes a reasonable affiliation of the ESIPT mechanism for M1 and M2. We wish this paper could facilitate understanding these two novel systems and promote their applications.     

3-D vertical ray shooting and 2-D point enclosure, range searching, and arc shooting amidst convex fat objects

We present a new data structure for a set of n convex simply-shaped fat objects in the plane, and use it to obtain efficient and rather simple solutions to several problems including (i) vertical ray shooting—preprocess a set of n non-intersecting convex simply-shaped flat objects in 3-space, whose xy-projections are fat, for efficient vertical ray shooting queries, (ii) point enclosure—preprocess a set C of n convex simply-shaped fat objects in the plane, so that the k objects containing a query point p can be reported efficiently, (iii) bounded-size range searching— preprocess a set C of n convex fat polygons, so that the k objects intersecting a “not-too-large” query polygon can be reported efficiently, and (iv) bounded-size segment shooting—preprocess a set C as in (iii), so that the first object (if exists) hit by a “not-too-long” oriented query segment can be found efficiently. For the first three problems we construct data structures of size O(λ_s(n)log³n), where s is the maximum number of intersections between the boundaries of the (xy-projections) of any pair of objects, and λ_s(n) is the maximum length of (n, s) Davenport-Schinzel sequences. The data structure for the fourth problem is of size O(λ_s(n)log²n). The query time in the first problem is O(log⁴n), the query time in the second and third problems is O(log³n + klog²n), and the query time in the fourth problem is O(log³n).

We also present a simple algorithm for computing a depth order for a set as in (i), that is based on the solution to the vertical ray shooting problem. (A depth order for , if exists, is a linear order of , such that, if K₁, K₂ and K₁ lies vertically above K₂, then K₁ precedes K₂.) Unlike the algorithm of Agarwal et al. (1995) that might output a false order when a depth order does not exist, the new algorithm is able to determine whether such an order exists, and it is often more efficient in practical situations than the former algorithm.     

匀速运动的电偶极子的电场和磁场分布

本文通过对电偶极子电磁势的分析和相对论下电磁场在不同惯性系中的协变分布，计算了作匀速直线运动的电偶极子的电场和磁场的空间分布．     

镧系金属一氢化物有效芯势研究

采用Cundari和Stevens等推导的有效芯势对镧系金属一氢化物进行了理论计算，以探讨镧系金属元素与氢的相互作用。结果表明所有镧系金属一氢化物基态时理论上是稳定的，最稳定的是SmH,最不稳定的是DyH;键长计算结果显示，基态时镧系金属一招兵买马花物有独立王国 收缩现象发生；红外振动频率理论计算值与实验结果一致；成键轨道中，金属原子轨道的贡献主要是s轨道和d轨道：从CeH至ErH(GdH)例外）随着外层电子的增加s轨道成分逐渐增大d轨道成分逐渐减小；从TmH和LuH（包括GdH)，成键轨道中金属原子轨道的贡献主要是d轨道，约为90％；约大多数镧系金属一氧化物的成键轨道中金属原子轨道f成分小于1％。     

The effects of doubly excited states on ionization balance

The effects of highly doubly excited states on ionization balance are investigated. In the calculation, A Collisional-Radiative model in Detailed-Configuration-Accounting (DCA) is applied to population calculations for NLTE plasmas. Configuration-averaged rate coefficients that needed in the rate equations are obtained based on the first order perturbation theory. The Hatree-Fock-Slater self-consistent-field method is used to calculate the electron wave functions. The mean ionization stage of high-Z plasma Lu is presented. The comparison shows that the mean ionization stage increases more than 3 stages when doubly excited states 5l6l' and 5l5l' are not included in the population calculations.     

B_2分子X~3Σ_g~-和A~3Σ_u~-态的势能函数

使用SAC/SAC-CI方法,利用D95(d),6-311g**以及cc-PVTZ等基组,对B2分子的基态(X3Σg-)和第一激发态(A3Σu-)的平衡结构和谐振频率进行了优化计算.通过对3个基组的计算结果的比较,得出了D95(d)基组为3个基组中的最优基组的结论;使用D95(d)基组,利用SAC的GSUM(Group Sum of Operators)方法对基态(X3Σg-),SAC-CI的GSUM方法对激发态(A3Σu-)进行单点能扫描计算,用正规方程组拟合Murrell-Sorbie函数,得到了相应电子态的完整势能函数;从得到的势能函数计算了与基态(X3Σg-)和第一激发态(A3Σu-)相对应的光谱常数(Be,αe,ωe和ωeχe),结果与实验数据吻合.