浓度序列对基于双异步正交样品设计构建的二维异步谱峰信噪比的影响

双异步正交样品设计(DAOSD)是通过对样品体系施加浓度的微扰,诱导光谱信号产生动态变化,并通过数学处理研究样品中物质间相互作用的二维相关光谱方法。提高二维谱图的信噪比对于谱图中交叉峰的分辨乃至物质间相互作用的考察有着十分重要的意义。通过计算机模拟考察了DAOSD构建二维相关光谱的方法中样品浓度序列对光谱行为影响。结果表明,在溶液数量较少的情况下,通过改变样品的浓度和组合顺序,可以有效提高交叉峰的信噪比,从而得到更高质量的二维谱图。     

Effects of the laser surface treatment on the mechanical properties of CuZr-based bulk metallic glasses

Surfaces of three types of CuZr-based bulk metallic glasses (BMGs) were modified by laser surface treatment (LST), and the influence of the treatment on structure and mechanical properties of these alloys was investigated. The phase structure of as-cast and laser-treated samples was characterized by XRD and the morphology of the alloys after fracture was examined by SEM. The compressive plasticity of treated Cu47.5Zr47.5Al5 and Cu46.5Zr47.5Al5Co1 BMGs can be improved from 0.5% to 2.0% and from 1.2% to 5.7% respectively compared with the as-cast ones, while (Cu0.55Zr0.40Al0.05)99Er1 BMG shows insignificant change of plasticity. The improvement in plasticity is attributed to induced crystallization of B2 CuZr phase in the treated surface zone of selected metallic glasses.     

H2S在Fe(100)面吸附的第一性原理研究

基于密度泛函理论第一性原理, 在广义梯度近似下, 研究了表面覆盖度为0.25 ML (monolayer)时硫化氢分子在Fe(100)面吸附的结构和电子性质, 并与单个硫原子吸附结果进行了对比. 结果表明: 硫化氢分子吸附在B2位吸附能最小为-1.23 eV, 最稳定, B1位吸附能最大为-0.01 eV, 最不稳定; 并对硫化氢分子在B1位和B2位吸附后的电子态密度进行了分析, 也表明了吸附在B2位稳定, 且吸附在B2位后硫化氢分子几何结构变化不大; 将硫化氢中硫原子吸附与单个硫原子吸附的电子性质进行了比较, 发现前者吸附作用非常微弱; 同时对吸附后的Fe(100)面进行了对比, 单个硫原子吸附的Fe(100)面电子态密度出现了一系列峰值且离散分布, 生成了硫化亚铁, 表明在硫化氢环境下, 主要是硫化氢析出的硫原子发生了吸附. 关键词： 第一性原理 Fe(100)表面 吸附能 硫化氢     

Coral reef-like polyanaline nanotubes prepared by a reactive template of manganese oxide for supercapacitor electrode

Coral reef-like PANI nanotubes composed of nanopaticles were successfully synthesized by a reactive template of manganese oxide.The structure was characterized by using SEM,TEM,and FT-IR,and the supercapacitive behaviors of these nanotubes were investigated with cyclic voltammetry（CV）,and charge-discharge tests,respectively.A maximum specific capacitance of 533 F/g could be achieved in 1mol/L aqueous H₂SO₄ with the potential range of -0.2 to 0.8 V（vs.the saturated calomel electrode） in a half-cell setup configuration for PANI electrode,suggesting its potential application in the electrode material for electrochemical capacitors.     

基于Cu/SiO_x/Al结构的阻变存储器多值特性及机理的研究

采用氧化硅材料构建了Cu/SiOx/Al的三明治结构阻变存储器件.用半导体参数分析仪对其阻变特性进行测量,结果表明其具有明显的阻变特性,并且通过调节限制电流,得到了四个稳定的阻态,各相邻阻态的电阻比大于10,并且具有良好的数据保持能力.在不同温度条件下对各个阻态进行电学测试及拟合,明确了不同阻态的电子传输机理不尽相同:阻态1和阻态2为欧姆传导机制,阻态3为P-F(Pool-Frenkel)发射机制,阻态4为肖特基发射机制.根据电子传输机制,建立了铜细丝导电模型并对Cu/SiOx/Al阻变存储器件各个阻态的电致阻变机制进行解释.     

Delay of terminal current in systems with abruptly changed Hamiltonian

The current response for the parameter change of a mesoscopic system is a practical issue for future's circuit design. Nowadays most considered cases are various types of bias modulation, while the effect of change of conductor Hamiltonian is seldom addressed. In this paper, we investigate the response of ballistic transport induced by a sudden change of the conductor Hamiltonian. We formulize the terminal current in language of non-equilibrium Green's function. Our method is applied to one-dimensional tight-binding chains and we find that the terminal current has a delay to the Hamiltonian change. The amount of delay is not determined by the velocity of incident electrons in the bias window, but depends on the tight-binding hopping energy γ. The delay of current response at the detecting point away from where the Hamiltonian changes is $C{\gamma }^{?1}$, where C is a constant independent of the system.     

The Special Issue Dedicated to the Memory of Professor Wei-Shan Zhou(周维善)

This special issue is dedicated to the memory of thelate Professor Wei-Shan Zhou at Shanghai Institute of Organic Chemistry,Chinese Academy of Sciences.     

Synthesis of monodisperse oligocarbazoles-functionalized anthracenes with intense blue-emitting

New well-defined monodisperse oligocarbazoles-functionalized anthracenes An-OCZn (n = 1, 2, 3) have been synthesized through Suzuki cross-coupling reaction of the brominated oligocarbazoles and 9,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracene. They show good solubility in organic solvents, including dichloromethane, chloroform, toluene, ethyl acetate, and tetrahydrofuran. It should be noted that, in the case of An-OCZn, the formation of the excimer based on anthracene unit is suppressed completely due to the introduction of oligocarbazoles in 9,10-position of anthracene so that an intense blue-emitting has been afforded. In addition, the obtained An-OCZn exhibit good electrochemical and thermal stabilities. Thus, the oligocarbazoles-functionalized anthracenes can be a class of promising candidates for novel blue-emitting materials employed in OLEDs or related devices.     

Transformations of iodine species inside elliptical channels of AlPO4‐11 crystals at low temperature: a Raman study

Raman spectra of iodine species confined in one‐dimensional elliptical channels of AlPO₄‐11 (AEL) crystals have been studied from room temperature down to −196 °C. As temperature decreases, thermal fluctuations of individual iodine molecules confined in AEL channels are slowed down and they prefer to rotate to channel axis direction, which increases the population of iodine molecules along channel axis (i.e., lying molecules and chains). Such temperature‐driven orientation transformation of iodine molecules is found to be reversible upon heating up to room temperature. The experimental observations are in good agreement with our theoretical simulations by molecular dynamics on low density iodine‐filled AEL crystals. We thus provide a new way to modulate the orientation of iodine molecules in nanochannels, which may have implications in low‐temperature‐sensitive nanoscale devices. Copyright © 2015 John Wiley & Sons, Ltd.