Hydrogen Bonding Deduced α and β Polymorphs of Bis(tetrabutylammonium) Bis(cyclohexylammoinum) β-Octamolybdate, [β-Mo<Subscript>8</Subscript>O<Subscript>26</Subscript>]<Superscript>4−</Superscript>

Abstract  

The title compound, (C₆H₁₄N)₂(C₁₆H₃₆N)₂[β-Mo₈O₂₆] crystallizes in two polymorphs due to different hydrogen bonding self-assembly structures in the solid state. The two polymorphs are of same symmetry and similar cell parameters and inside them the octamolybdate anions are linked to form chains through pairs of N–H···O hydrogen bonds. Minor differences of the conformation of octomolybdate anions and the hydrogen bonding attach positions in the two crystals result in the two polymorphs.     

Structural, electronic, and magnetic properties of manganese-doped Zn12O12 clusters: a first-principles study

A first-principles study has been performed to evaluate the structural, electronic, and magnetic properties of Zn(12)O(12) clusters doped with one or two Mn atoms. The substitutional, exohedral, and endohedral dopings are taken into account. For the monodoped clusters, the substitutional isomer is most energetically favorable, and an exohedral isomer may appear as a low-lying metastable state. All isomers present 5 mu(B) magnetic moment that is mainly contributed by the Mn-3d component. For the bidoped clusters, the antiferromagnetic state is degenerate with the ferromagnetic state at larger Mn-Mn distance (>5 A), while it is more energetically favorable at smaller Mn-Mn distance. Thus, the cohesion of bidoped isomer is sensitive to the magnetic coupling or chemical bonding. The endohedral bidoped isomer is found to be a stable local minimum, and the direct Mn-Mn interaction causes the reduction of local magnetic moment of Mn to about 4 mu(B).     

Simultaneous compensation for spatial and temporal dispersion of acousto-optical deflectors for two-dimensional scanning with a single prism

The dispersive nature of the acousto-optical deflector (AOD) presents a challenge to applications of two sequential orthogonal AODs (a two-dimensional AOD) as XY scanners in multiphoton microscopy. Introducing a prism before the two-dimensional (2D) AOD allows both temporal and spatial dispersion to be compensated for simultaneously. A 90 fs laser pulse was broadened to 572 fs without compensation, and 143 fs with compensation. The ratio of long axis to short axis of the exiting laser beam spot was 3.50 without compensation and 1.14 with compensation. The insertion loss was 37%. Two-photon fluorescence microscopy used the compensated 2D AOD scanner to image a fluorescent microsphere, which improves signal intensity -15-fold compared with the uncompensated scanner.     

可中断的多任务平行机排序问题

Leung等(Preemptive multiprocessor order scheduling to minimize total weighted flowtime [J]. European Journal of Operational Research, 2008, 190: 40-51)研究了如下问题: 有 n 个订单, 其中每个订单 i 含有 n_i 个不同的工件. 所有的订单在零时刻已经到达, 并且工件的加工是可中断的. 每个订单 i有一个权重 \omega_i, 定义订单 i 的完工时间 C_i 为订单 i 最后一个完工工件的完工时间. 目标是找到一个可行排序使得加权总完工时间\sum\limits_{i=1}^n \omega_iC_i 最小. Leung等证明了这个问题是NP-难的, 给出了一个近似算法, 并且分析了该算法的最坏情况界. 但是定理2的证明存在一些错误. 证明了尽管定理2的证明过程存在错误, 但是其结论仍然正确. 另外, 对上述模型的一种特殊情形给出了更好的近似算法.     

土木工程专业创新模型试验课程教学探索1）

本文介绍本校土木工程专业新设立的创新性课程结构模型概念与实验的设立及教学探索体会. 首先简介了大学生结构设计竞赛的优点及不足,阐述了课程设立的必要性;接着通过学生课外科研活动,考察了课程开设的可行性及具体措施;并在此基础上正式设立了本门课程. 介绍了课程开设两年来的具体教学情况,说明了本课程的教学目标、任务及效果. 最后对课程提出了建议及展望. 本文对其他相似的创新试验课程具有较好的参考借鉴意义.     

基于蒙卡和粒子示踪程序的电子成像模拟分析

借助理论分析和数值模拟,设计了基于高能电子束团的辐射成像系统,并通过Geant4和GPT软件对成像系统的相关参数进行了优化。模拟中分析了影响系统空间分辨率及物质厚度分辨率的因素,结果显示,模拟中设计的成像系统空间分辨率达到μm量级,并且具有一定的厚度分辨能力。该设计指标满足对一定厚度及结构的样品进行成像的要求。     

某些稀土氧化物的高温高压合成及其结构稳定性研究

 首次用高压高温方法，在3.2~4.0 GPa，1 000~1 300 ℃下，对CeO₂-R₂O₃（R=Eu，Gd），CeO₂-Tb₄O₁₁，Pr₆O₁₁-Tb₄O₇稀土氧化物进行合成实验，得到具有F型结构的CeEuO_3.5，CeGdO_3.5，CeTbO_3.5；B型结构的CeEuO₃，CeGdO₃，CeTbO₃，PrTbO₃和P型结构的PrTbO₃。PrTbO₃是迄今自然界尚未发现，文献未见报导过的新物质。对上面的产物和NdYbO₃、PrTmO₃，利用高、低温X射线衍射实验，检测了其结构的稳定性，结果指出：从300 ℃直到1 000 ℃，发生由B型CeRO_x向F型CeRO_x（R=Eu，Gd，Tb）、B型PrTbO₃向C型PrTbO₃的结构转变。F型CeRO_x属于氧缺位萤石型结构。     

Density Functional Theoretical Analysis of the Molecular Structural Effects on Raman Spectra of β‐Carotene and Lycopene

The molecular structural and Raman spectroscopic characteristics of β‐carotene and lycopene are investigated by density functional calculations. The effects of molecular structure and solvent environment on the Raman spectra are analyzed by comparing the calculated and measured results. It is found that the B3LYP/6‐31G(d) method can predict the reasonable result for β‐carotene, but the ν1 Raman activities of lycopene overflow at all the used theoretical methods because of the longer conjugation length. The calculated results indicate that the rotation of β‐rings in β‐carotene impedes the delocalization of π‐electrons, shortens the effective conjugation length, and results in higher frequency and lower activity of the ν1 mode in β‐carotene than lycopene. The measured ν1 bands of β‐carotene and lycopene shift respectively to higher and lower frequencies in solution compared with that in crystals since the crystal packing forces can lead to different conformational variations in the carotenoids molecules. The polarized continuum model theoretical analysis suggests that solvent has slight (significant) effects on the Raman frequencies (intensities) of both carotenoids.     

The effect of the electron-phonon coupling on the thermal conductivity of silicon nanowires

The thermal conductivity of free-standing silicon nanowires (SiNWs) with diameters from 1-3?nm has been studied by using the one-dimensional Boltzmann's transport equation. Our model explicitly accounts for the Umklapp scattering process and electron-phonon coupling effects in the calculation of the phonon scattering rates. The role of the electron-phonon coupling in the heat transport is relatively small for large silicon nanowires. It is found that the effect of the electron-phonon coupling on the thermal conduction is enhanced as the diameter of the silicon nanowires decreases. Electrons in the conduction band scatter low-energy phonons effectively where surface modes dominate, resulting in a smaller thermal conductivity. Neglecting the electron-phonon coupling leads to overestimation of the thermal transport for ultra-thin SiNWs. The detailed study of the phonon density of states from the surface atoms and central atoms shows a better understanding of the nontrivial size dependence of the heat transport in silicon nanowire.     

5,10,15,20-四{对[3,5-二-(烷氧基)苯甲酰胺基]苯基}卟啉及其锌配合物的合成表征

设计合成了5种未见文献报道的5,10,15,20-四{对[3,5-二-(烷氧基)苯甲酰胺基]苯基}卟啉及其锌金属配合物,并用IR,UV-Vis,1H NMR,元素分析以及XPS对其组成和结构进行了表征,研究了这10种酰胺基系列卟啉化合物的拉曼光谱和荧光光谱的变化.结果显示链长对荧光和拉曼光谱没有明显影响,其取代基效应基本相同,配体的荧光强度强于锌配合物的荧光强度.在拉曼光谱中,由于卟啉分子平面的对称性由D2h变为D4h群及其锌离子d轨道的电子效应,卟啉配体和锌配合物之间的拉曼光谱有很大差别.