Effects of charge on the structures and spin moments of Nil3 cluster

The structural stability and magnetic properties of the icosahedral Ni13, Ni13^＋1 and Ni13^-1 clusters have been obtained by utilizing all-electron density functional theory with the generalized gradient approximations for the exchange-correlation energy. The calculated results show that the ground states of neutral and charged clusters all favour a D3d structure, a distorted icosahedron, due to the Jahn-Teller effect. The radial distortions caused by doping one electron and by doping one hole are opposite to each other. Doping one electron will result in a 1/2 decrease and doping one hole will result in a 1/2 increase of the total spin. Both increasing interatomic spacing and decreasing coordination will lead to an enhancement of the spin magnetic moments for Nil3 clusters.     

Nanoassemblies with light‐responsive size and density from linear flexible polyelectrolytes

This study presents electrostatically self‐assembled nanoparticles from linear flexible polyelectrolytes (poly(diallyldimethylammonium chloride or quarternized poly(4‐vinylpyridine)) and an ionic photo‐isomerizable azo dye (Acid Yellow 38) that can change their size upon UV‐light irradiation. Assemblies with narrow size distribution are stable in aqueous solution. For samples with under‐stoichiometric dye load, UV‐light exposure triggers a size decrease, e.g. from a hydrodynamic radius of R_h = 94 nm to R_h = 62 nm for an Ay38‐PDADMAC sample with a charge ratio of l_charge = 0.7. Size changes are caused by trans‐cis isomerization of the dye, accompanied by a change in hydrophilicity, binding enthalpy and entropy. Assemblies are characterized by static and dynamic light scattering, atomic force microscopy, UV–vis spectroscopy and isothermal titration calorimetry. Zeta potential measurements give insight into the electrostatic stabilization and size‐control of the ionic nano‐assemblies, revealing a master curve of effective surface charge density versus hydrodynamic radius. © 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys., 2013     

基于双尺度渐近分析的有限元算法

1．引言正如文山所说，由于复合材料和周期结构的材料系数ail（x）在局部区域内间断且跳跃性很大，加上区域内含有周期性洞穴或裂缝，且周期长度很小．一般而言，直接采用有限元方法进行数值模拟，其计算量大得惊人，甚至难以实现．文山针对这种特征，提出了一种可计算的双尺度渐近分析模式，本文在此基础上给出了相应的有限元算法，它包括：1．周期解在一个基本构造上的有限元计算；2．边界层的有限元计算．同时，给出了相应的误差分析．2．周期解的有限元计算首先考虑下列形式的边值问题；其中把，代E尸（on叫，iii（0关于E—（EI，ZZ…     

非定常瞬态流动过程中的Lagrangian拟序结构与物质输运作用

从Lagrangian角度数值分析了圆柱瞬时起动过程中的非定常瞬态流动现象,如分离泡产生、破裂和涡脱落等及其产生的非定常效应,揭示了所列现象诱导的物质输运和迁移效应,首先采用双时间步长的特征线算子分裂算法数值模拟了圆柱起动过程中的瞬时流场,然后采用数值方法从流场中提取出Lagrangian拟序结构(LCSs),并根据非线性动力学理论研究了流动分离和旋涡演化过程中的物质输运作用,结果表明,圆柱瞬时起动后所产生的非定常阻力与相应瞬态现象中的物质输运有密切的关系:对称分离泡产生及其在流向方向的生长,能够使分离泡内压力升高且分布均匀,从而减小阻力;对称分离泡的失稳增强了分离泡与主流之间的物质输运作用,最终导致涡的脱落,并有利于推迟流动分离和减小分离区域,非定常流动中LCSs所描述的物质输运和迁移作用对流动控制的机理研究具有一定指导意义。     

AunLa(n=1~8)团簇的密度泛函研究简

采用密度泛函理论(DFT)中的杂化密度泛函B3LYP方法,在LANL2DZ基组水平上研究了Aun La(n=1~8)团簇的几何结构.计算并讨论了基态结构稳定性及电子性质.结果表明,当n=3-8时,基态结构均为三维结构且La原子趋向与更多的Au原子结合.团簇二阶能量差分,能隙和化学硬度计算结果显示除了AuLa外,具有偶数数目的团簇比奇数数目的团簇具有更好的稳定性,其中,Au3La团簇的稳定性相对较好.     

A Germanate Compound Constructed from Dissymmetric Ge7 Chains and Metal Complexes

Abstract. A novel germanate compound, |[Ni(dien)₂]₃(H₂O)₃|[Ge₇O₁₃F₅]₂(designated JU‐85, dien = diethylenetriamine), was solvothermally synthesized. The structure of JU‐85 was determined by single‐crystal X‐ray diffraction and further characterized by powder X‐ray diffraction, inductively coupled plasma, infrared spectroscopy, elemental analysis, and thermogravimetric analysis. JU‐85 has dissymmetric chains constructed from diagonally linked Ge₇ building units and various Ni(dien)₂²⁺ complexes formed in situ during the synthesis. Compared with its structural analogue, FJ‐6, JU‐85 contains less complex cations and different host‐guest assembly. Besides the diagonal linkage in JU‐85, other dissymmetric linkages of Ge₇ building units were enumerated, which could be used as the stereogenic centers for the design of novel chiral germanate compounds.     

Si掺杂Al_2O_3电子结构的第一性原理计算

本文采用第一性原理对纯Al2O3和Si掺杂的Si0.167Al0.833O1.5,Si0.25Al0.75O1.5晶体体系的能带结构、态密度进行了计算分析.结果发现:随着Si在Al2O3晶体中所占比例的增加,体系能隙变小,在Si0.25Al0.75O1.5晶体体系中能隙已降到2.5 e V,表明该体系为半导体材料;而在掺杂的体系中有数条分散的能带穿过了费米能级,即可以预测该掺杂体系有特别的光电性质;同时对比纯Al2O3和Si掺杂的Si0.167Al0.833O1.5,Si0.25Al0.75O1.5晶体体系的总态密度,发现掺杂体系的价带和导带向低能区域移动.     

(2+1)维非对称 Nizhnik-Novikov-Veselov系统的新映射解及其局域结构

映射法是一种非常经典、有效和成熟的求解非线性演化方程的方法，其最大的特点是可以有多种不同形式的设解，使得最终求得的解丰富多彩. 利用改进的 Riccati 方程映射法和变量分离法，得到了(2+1)维非对称 Nizhnik-Novikov-Veselov 系统的新显式精确解.根据得到的孤波解，构造出该系统的峰孤子和分形孤子等局域结构，研究了两个孤立波的“追碰”现象. 关键词： 改进的映射法 (2+1)维非对称 Nizhnik-Novikov-Veselov 系统 局域结构 “追碰”现象     

Linearization of Poisson groupoids

Motivated by a search for Lie group structures on groups of Poisson diffeomorphisms, we investigate linearizability of Poisson structures of Poisson groupoids around the unit section. After extending the Lagrangian neighbourhood theorem to the setting of cosymplectic Lie algebroids, we establish that dual integrations of triangular bialgebroids are always linearizable. Additionally, we show that the (non-dual) integration of a triangular Lie bialgebroid is linearizable whenever the $r$-matrix is of so-called cosymplectic type. The proof relies on the integration of a triangular Lie bialgebroid to a symplectic LA-groupoid, and in the process we define interesting new examples of double Lie algebroids and LA-groupoids. We also show that the product Poisson groupoid can only be linearizable when the Poisson structure on the unit space is regular.