甘氨酸色氨酸寡肽链的红外光谱的密度泛函研究

运用密度泛函理论, 在6-31 G(d) 基组水平上对甘氨酸色氨酸交替组成的六种寡肽链结构进行几何优化, 并进行了结合能和振动光谱地分析. 结果表明, 寡肽的生长利于结构的稳定性. 随着肽链的生长, 单一基团的振动存在蓝移或奇偶震荡现象; 同类官能团的耦合振动存在红移现象; 而肽链端部基团的振动频率基本不变. 这些丰富的频移现象和尺寸效应、耦合效应、诱导效应、奇偶效应等因素共同竞争有关. 该结果对应用红外光谱对寡肽链的残基数及长度地测量等工作有指导意义. 关键词： 寡肽链 红外光谱 耦合效应 尺寸效应     

Studies on controllability of directed networks with extremal optimization

Almost all natural, social and man-made-engineered systems can be represented by a complex network to describe their dynamic behaviors. To make a real-world complex network controllable with its desired topology, the study on network controllability has been one of the most critical and attractive subjects for both network and control communities. In this paper, based on a given directed–weighted network with both state and control nodes, a novel optimization tool with extremal dynamics to generate an optimal network topology with minimum control nodes and complete controllability under Kalman’s rank condition has been developed. The experimental results on a number of popular benchmark networks show the proposed tool is effective to identify the minimum control nodes which are sufficient to guide the whole network’s dynamics and provide the evolution of network topology during the optimization process. We also find the conclusion: “the sparse networks need more control nodes than the dense, and the homogeneous networks need fewer control nodes compared to the heterogeneous” (Liu et al., 2011  [18]), is also applicable to network complete controllability. These findings help us to understand the network dynamics and make a real-world network under the desired control. Moreover, compared with the relevant research results on structural controllability with minimum driver nodes, the proposed solution methodology may also be applied to other constrained network optimization problems beyond complete controllability with minimum control nodes.     

Semipolar (11\bar 2\bar 2) ZnO thin films grown on LaAlO3‐buffered LSAT (112) single crystals by pulsed laser deposition

Semipolar (11\bar 2 \bar 2) ZnO was successfully grown on (112) LaAlO₃/(LaAlO₃)_0.29(Sr₂AlTaO₆)_0.35 substrate by pulsed laser deposition. The epitaxial relationship is [11\bar 23]_{\rm ZnO} // [11\bar 1]_{\rm LAO/LSAT} with the polar axis of [000\bar 1]_{\rm ZnO} pointing to the surface. For ZnO films with thickness of 1.6 μm, the threading dislocation density is ～1 × 10⁹ cm^–2, and the density of basal stacking faults is below 1 × 10⁴ cm^–1. The (11\bar 2 \bar 2) ZnO exhibits strong D⁰X emissions with a FWHM of 9 meV and very few green–yellow emissions in the low‐temperature (10 K) and room‐temperature photoluminescence spectra, respectively.

     

Radiation-induced changes in electrical conductivity and structure of BaPbO3 after γ-irradiation

Several barium plumbate (BaPbO₃) solid samples, made from PbO and BaCO₃ powder by chemistry liquid-phase coprecipitation, were investigated before and after γ-irradiation. The solid samples were irradiated by a ⁶⁰Co γ-irradiation source whose dose rate is about 0.7?kGy per hour. The irradiation times were 0, 72, 144, 216, 288 and 360?h. Then, the four-probe method, X-ray diffraction (XRD), scanning electron microscope (SEM) and X-ray photoelectron spectroscopy (XPS) were used to indicate the changes in electrical conductivity and microstructure of BaPbO₃ after γ-irradiation. The XRD results indicated that the content of PbO was reduced as the irradiation dose was increased and eventually vanished from the surface of samples. However, there was no new obvious substance phase found from the XRD atlas. It seems that the PbO transformed into nearly amorphous Pb₅O₈. The conjecture could be proved by the results of annealing experiment and SEM. The XPS results seem to show that the microstructure of BaPbO₃ was slightly changed.     

Gyrotron travelling wave amplifier: I. Analysis of oscillations

The operation of the gyrotron travelling wave amplifier is based on the convective cyclotron maser instability. It is found that this convective instability may become absolute (nonconvective) at a sufficiently high current level, resulting in oscillation instead of amplification. This threshold current for the transition depends sensitively on the applied magnetic field. The axial wavelength and the characteristic frequency of oscillation at the onset of absolute instability are given. It is found that momentum spread has virtually no effect on the threshold current. A small amount of resistive wall loss, however, raises the threshold current significantly. Oscillations due to partial reflection at the ends of the system are also examined. Preliminary experimental results on both types of oscillations are reported and are found to be in good agreement with the theory.     

窄线宽光纤激光器在1 030 nm波段实现3 kW近衍射极限输出

基于大模场面积掺镱光纤搭建了全光纤1 030 nm高功率窄线宽光纤激光主振荡功率放大系统,实现了3 004 W的最高功率输出,斜率效率69.27%,是目前报道的输出功率最高的1 030 nm波段近衍射极限光纤激光器。最高输出功率时,x,y方向的光束质量因子分别为1.169,1.174,3 dB光谱宽度为0.18 nm,放大自发辐射抑制比达到37 dB。     

HgCdTe薄膜的输运特性及其应力调控

窄禁带直接带隙半导体材料碲镉汞(Hg1–xCdxTe)是一种在红外探测与自旋轨道耦合效应基础研究方面都具有重要应用意义的材料.本文对单晶生长的体材料Hg0.851Cd0.149Te进行阳极氧化以形成表面反型层,将样品粘贴在压电陶瓷上减薄后进行磁输运测试,在压电陶瓷未加电压时观察到了明显的SdH振荡效应.对填充因子与磁场倒数进行线性拟合,获得样品反型层二维电子气的载流子浓度为ns=1.25×10^16m^-2.在不同磁场下,利用压电陶瓷对样品进行应力调控,观测到具有不同特征的现象,分析应是样品中存在二维电子气与体材料两个导电通道.零磁场下体材料主导的电阻的变化应来源于应力导致的带隙的改变;而高场下产生类振荡现象的原因应为应力导致的二维电子气能级的分裂.     

M2B7-(M=Mg,Zn)团簇的双重芳香性促进Mg-Mg和Zn-Zn单键的形成

本文使用密度泛函理论设计了两个无需配体的具有Mg-Mg和Zn-Zn单键的团簇Mg₂B₇^-和Zn₂B₇^-. 这两种团簇的全局能量最低构型均以M₂²⁺(B₇^3-)的形式存在,其中M-M单键处于准平面六边形形状的B₇部分的上方. 化学键分析证实了这些团簇中Mg-Mg和Zn-Zn单键的存在,这些单键是在异常稳定的B₇^3-的驱动下生成的. 该B₇^3-部分同时具有σ和π双重芳香性. 计算得到Mg₂B₇^-和Zn₂B₇^-的垂直跃迁能分别为2.79 eV和2.94 eV.