Theoretical study of stereodynamics for the N+H2/D2/T2 reactions

The effects of isotopic variants on stereodynamic properties for the title reactions have been investigated using a quasi-classical trajectory method based on the first excited state NH2（I^2A＇） potential energy surface [Li Y Q and Varandas A J C 2010 J. Phys. Chem. A 114 9644]. The forward–backward symmetry scattering of the differential cross section can be observed, which demonstrates that all these reactions follow the insertion mechanism. Three angle distribution functions P（θr）, P（φr）, and P（θr, φr） with different collision energies and target molecules H2/D2/T2 are calculated. It is shown that the product rotational angular momentum is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The title reaction is mainly governed by the ＂in-plane＂ mechanism through the calculated distribution function P（θr, φr）. The observable influences on the rotational polarization of the product by the isotopic substitution of H/D/T can be demonstrated.     

A computational investigation of topological insulator Bi2Se3 film

Topological insulators have a bulk band gap like an ordinary insulator and conducting states on their edge or surface which are formed by spin–orbit coupling and protected by time-reversal symmetry. We report theoretical analyses of the electronic properties of three-dimensional topological insulator Bi₂Se₃ film on different energies. We choose five different energies (–123, –75, 0, 180, 350 meV) around the Dirac cone (–113 meV). When energy is close to the Dirac cone, the properties of wave function match the topological insulator’s hallmark perfectly. When energy is far way from the Dirac cone, the hallmark of topological insulator is broken and the helical states disappear. The electronic properties of helical states are dug out from the calculation results. The spin-momentum locking of the helical states are confirmed. A 3-fold symmetry of the helical states in Brillouin zone is also revealed. The penetration depth of the helical states is two quintuple layers which can be identified from layer projection. The charge contribution on each quintuple layer depends on the energy, and has completely different behavior along K and M direction in Brillouin zone. From orbital projection, we can find that the maximum charge contribution of the helical states is p_z orbit and the charge contribution on p_yand p_x orbits have 2-fold symmetry.     

Contact position and width effect of graphene electrode on the electronic transport properties of dehydrobenzoannulenne molecule under bias

By applying nonequilibrium Green?s function formalism in combination with density functional theory, we have investigated the electronic transport properties of dehydrobenzoannulenne molecule attached to different positions of the zigzag graphene nanoribbons (ZGNRs) electrode. The different contact positions are found to drastically turn the transport properties of these systems. The negative differential resistance (NDR) effect can be found when the ZGNRs electrodes are mirror symmetry under the xz midplane, and the mechanism of NDR has been explained. Moreover, parity limitation tunneling effect can be found in a certain symmetry two-probe system and it can completely destroy electron tunneling process. The present findings might be useful for the application of ZGNRs-based molecular devices.     

大学物理教学中如何培养等效思维

等效思维是物理学授课过程中的一种思维方式,也是工程技术中的一种重要方法.它是将复杂的物理现象及过程转化为简易的物理现象和过程来研究和处理的一种科学思维方法.常用的有研究对象、物理量、物理过程、物理状态、物理模型、物理作用等的等效.     

关于课堂教学的有效性

很多教师有这样的感觉,探究活动正在成为一种“时尚”,节节有探究,课课有活动．一节公开课如果没有探究活动,就不会受到好评,也就不能成为样板．这样就使得很多教师为了活动而活动,课堂看上去热热闹闹,课后学生不知道这节课到底学了什么,这就是课堂教学的有效性问题．     

A facile method for the synthesis of large‐size Ag nanoparticles as efficient SERS substrates

Silver nanoparticles (Ag NPs) enjoy a reputation as an ultrasensitive substrate for surface‐enhanced Raman spectroscopy (SERS). However, large‐scale synthesis of Ag NPs in a controlled manner is a challenging task for a long period of time. Here, we reported a simple seed‐mediated method to synthesize Ag NPs with controllable sizes from 50 to 300 nm, which were characterized by scanning electron microscopy (SEM) and UV–Vis spectroscopy. SERS spectra of Rhodamine 6G (R6G) from the as‐prepared Ag NPs substrates indicate that the enhancement capability of Ag NPs varies with different excitation wavelengths. The Ag NPs with average sizes of ~150, ~175, and ~225 nm show the highest SERS activities for 532, 633, and 785‐nm excitation, respectively. Significantly, 150‐nm Ag NPs exhibit an enhancement factor exceeding 10⁸ for pyridine (Py) molecules in electrochemical SERS (EC‐SERS) measurements. Furthermore, finite‐difference time‐domain (FDTD) calculation is employed to explain the size‐dependent SERS activity. Finally, the potential of the as‐prepared SERS substrates is demonstrated with the detection of malachite green. Copyright © 2016 John Wiley & Sons, Ltd.     

Influence of pumping laser bandwidth on the quantum fluctuation chracteristic of non-degenerate optical parametric amplifier

Usually the quantum fluctuation characteristic of the non-degenerate optical parametric amplifier is analysed under the assumption of monochromatic pumping. However, in experiments, the driving beam with finite bandwidth is used to obtain the non-degenerate signal and idler beam amplifications. On account of that, we derive an analytical solution for the non-degenerate optical parametric amplification system with finite bandwidth laser pumping, and evaluate the associated quantum fluctuation. Finally, the application of the V₁ criterion to the bipartite entanglement is discussed.     

Application of ultrasound as pretreatment for extraction of podophyllotoxin from rhizomes of Podophyllum peltatum

The effect of high-power ultrasound pretreatment on the extraction of podophyllotoxin from Podophyllum peltatum was investigated. Direct sonication by an ultrasound probe horn was applied at 24 kHz and a number of factors were investigated: particle size (0.18-0.6 mm), type of solvent (0-100% aqueous ethanol), ultrasonic treatment time (2-40 min), and power of ultrasound (0-100% power intensity, maximum power: 78 W). The optimal condition of ultrasound was achieved with 0.425-0.6 mm particle size, 10 min sonication time, 35 W ultrasound power, and water as the medium. There was no obvious degradation of podophyllotoxin with ultrasound under the applied conditions, and an improvement in extractability was observed. The SEM microscopic structure change of treated samples disclosed the effect of ultrasound on the tissue cells. The increased pore volume and surface area after ultrasonic treatment also confirmed the positive effect of ultrasound pretreatment on the extraction yield of podophyllotoxin from the plant cells.     

嫦娥一号干涉成像光谱仪(IIM)2C级数据信息提取

通过分析Chang’E-1卫星所获取的高光谱数据的太阳高度角因素,选取了太阳高度角较高的IIM2C数据进行光谱定标。采用邻域平均法及邻域加权均值法对原始数据进行了杂点、条带修复。由于干涉成像光谱仪CCD阵列增益畸变以及它的自身问题使得干涉影像存在横向响应不均一性,提出采用基于子空间最大特征值法进行校正,结果影像亮度统计其强度表现均一,符合自然图像特征,并采用自编程序进行几何校正。运用国际上较为成熟的经验线性法对Chang’E-1IIM 2C数据进行绝对定标;与此同时,为了修正线性定标的偏置系数及降低数据噪声,首次采用自适应小波变换法对辐射定标后数据进行后处理,确定了IIM2C数据可用波段。通过对比国际标准定标点数据,制订了嫦娥IIM2C数据分析方案,完成了第一幅完整的Chang’E-1IIM 2C月球正面反射率影像。     

3d过渡金属原子单层在Pd(001)表面磁性的第一性原理研究

用第一性原理基础上的超软赝势方法的总能计算，研究了3d过渡金属(Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn)在Pd(001)表面的单层p(1×1)和c(2×2)结构的表面磁性和总能. 所得结果表明：对于Sc, Ti, V和Cr只存在p(1×1)的铁磁性结构，而Mn只有c(2×2)的反铁磁结构存在. Fe, Co和Ni这三种元素上述两种结构都存在，但是总能上p(1×1)的铁磁结构要低些，因此是比较稳定的结构. 而Cu和Zn在该表面上的单层中不存在上述两种结构. 对于V的p(1×1)铁磁结构，计算得到的每个V原子磁矩为2.41μ_B，大于用全电子方法得到的0.51μ_B. 两种计算方法得到其他金属原子 (Cr，Mn，Fe，Co，Ni)的表面磁矩比较相近，都比孤立原子磁矩略小. 关键词： Pd(001)表面 过渡金属原子单层 表面磁性