Die Ammonolyse von (NH4)2GeF6. Darstellung und Struktur von NH4[Ge(NH3)F5]

Ammonolysis Reaction of (NH₄)₂GeF₆. Synthesis and Structure of NH₄[Ge(NH₃)F₅] (NH₄)₂GeF₆ reacts with ammonia to yield NH₄[Ge(NH₃)F₅] at 280°C. The reaction path was elucidated by in situ time and temperature resolved X-ray powder diffraction. NH₄[Ge(NH₃)F₅] crystallizes isostructurally to NH₄[Si(NH₃)F₅] in the tetragonal space group P4/n (No. 85) with lattice constants a = 619.41(1) pm and c = 724.70(1) pm. The germanium atom is coordinated by five fluorine atoms and the nitrogen atom of the ammonia molecule. The ammonium cation is located on the Wyckoff position (2 a) in P4/n. The crystal structure is stabilized by extensive hydrogen bonding.     

Calculation of the formation energies of isolated vacancy and adatom-vacancy pair at low-index surfaces of fcc metals with MAEAM

The formation energies of isolated vacancy and adatom-vacancy pair (where the two are separated by a large distance) at low-index surfaces of fcc metals calculated by using the modifies analytical embedded atom method (MAEAM). The results predict the prevailing formation of vacancies on the surfaces (1 1 1), (1 0 0) (but Pd), Cu and Ni on the (1 1 0) surfaces at low temperature, and the defect formation energies consistently create in the sequence (1 1 0) → (1 0 0) → (1 1 1). With good accuracy, the calculated energy values coincide with those obtained by the embedded atom methods (EAM) and from experiments. The correctness of the method by which calculated the formation energies of point defects on the surface was proved.     

Thermodynamic analysis of the shape, anisotropy and formation process of InAs/InP(0 0 1) quantum dots and quantum sticks grown by metalorganic vapor phase epitaxy

This study describes the origin of the size and shape anisotropy of InAs/InP(0 0 1) quantum dots (QDs) grown by metalorganic vapor phase epitaxy (MOVPE). The geometry of the QDs is determined by carefully analyzing transmission electron microscopy (TEM) images. An analytical model adapted to our QD geometry is used to understand the formation mechanism of the QDs, and to describe the origin of their size dispersion. A shape transition from QDs to elongated quantum sticks (QS) is observed under As-poor growth conditions. This transition, driven by thermodynamics, is clearly described by our model.     

A two-dimensional CA model for traffic flow with car origin and destination

Dynamic phase transitions in a two-dimensional traffic flow model defined on a decorated square-lattice are studied numerically. The square-lattice point and the decorated site denote intersections and roads, respectively. In the present model, a car has a finite deterministic path between the origin and the destination, which is assigned to the car from the beginning. In this new model, we found a new phase between the free-flow phase and the frozen-jam phase that is absent from previous models. The new model is characterized by the persistence of a macroscopic cluster. Furthermore, the behavior in this macroscopic cluster phase is classified into three regions characterized by the shape of the cluster. The boundary of the three regions is phenomenologically estimated. When the trip length is short and the car density is high, both ends of the belt-like cluster connect to each other through the periodic boundary with some probability. This type of cluster is classified topologically as a string on a two-dimensional torus.     

NTO及其铷盐水溶液光谱研究

用Raman光谱和FTIR光谱对NTO晶体和不同pH值的水溶液以及配合物Rb(NTO)·H₂O的水溶液进行了研究。从已测定的单晶结构表明金属离子与NTO-的CNO,CO基团和水分子中的氮、氧原子键合。Raman和FTIR光谱特征的主强峰也表明是在NTO-的CNO₂和CO基团的氧和氮原子与金属离子形成弱配位键。该配合物饱和水溶液的振动光谱峰与晶体的振动光谱峰基本上吻合。表明该配合物在水中键合未发生变化,因而NTO的碱金属配合物在水溶液中的振动光谱峰归属可以用晶体中键的形成来说明。讨论了金属离子与NTO必需在碱性水中才能形成NTO的金属配合物机理。     

聚合物锂离子电池不同化成电压下产生气体的研究

应用气相色谱方法初步探讨了聚合物锂离子电池在首次充电过程中于不同化成电压下产生气体的原因和机理.结果表明,当电池电解液采用1mol/LLiPF6-EC～DMC～EMC(三者体积比1∶1∶1)时,于化成电压小于2.5V下,产生的气体主要为H2和CO2等;化成电压为2.5V时,电解液中的EC开始分解,电压在3.0～3.5V的范围内,由于EC的还原分解,产生的气体主要为C2H4;而当电压大于3.0V时,由于电解液中DMC和EMC的分解,除了产生C2H4气体外,CH4,C2H6等烷烃类气体也开始出现;电压高于3.8V后,DMC和EMC的还原分解成为主反应.此外,当化成电压处于3.0～3.5V之间,化成过程中产生的气体量最大;电压大于3.5V后,由于电池负极表面的SEI层已基本形成,因此,电解液溶剂的还原分解反应受抑制,产生的气体的数量也随之迅速下降.     

福建海岸带地质环境背景与海水入侵的形成条件探讨

提出一种新的网格自适应方法：在需要加密的网格单元中心加入新结点,并对加密后的相邻 三角形网格单元进行公共边变换, 构成新的网格单元. 与传统的在网格边界中点加入新节点的自 适应方法相比,新方法可以更加灵活地控制网格密度,加密后的网格继承原先的网格质量不 发生畸变,并且算法编程简便,容易实现. 将自适应网格生成方法和基于特征线方程的分离 算法相结合,对空腔内不可压缩黏性流动进行了计算. 在特征线方向上进行时间步离散,动 量方程求解过程中采用非增量型分离算法. 计算中,把求解变量梯度值作为判定准则,在 变化剧烈的区域进行网格局部加密. 计算结果表明该组合算法有很好的计算精度,并有效减 少了计算时间和存储量.     

Chiral vectors-tunable electronic property of MoS2 nanotubes

It has been demonstrated that the mechanical and electronic properties of materials change significantly when the external dimension are confined to the nanoscale. Consequently, one-dimensional (1D) transition-metal dichalcogenide (TMDC) nanotubes (NTs), obtained from scrolling 2D TMDC, have attracted much attentions because of their intriguing properties and the chirality plays a key role in affecting the electronic properties. Taking the amount of speculations on the mechanism and the increasing needs for better device design and performance control, understanding the effect of chirality on the electronic properties is timely and relevant. Here, MoS₂ NTs are comprehensively studied by first-principles calculations. The results show that the armchair (6≤ch≤14) exhibits the indirect-band-gap and zigzag (10≤ch≤20) with direct-band-gap. Moreover, the carrier mobility is enhanced with the decrease of radial length, in accord with the smaller effective mass of hole and electron for both types NTs. Finally, the formation energy showed that the smaller the radial diameters is, the harder the NTs is to form. Moreover, the similarity of lattice parameters and formation energy implies a potential possibility of transition between two types of NTs with low index chiral vectors, such as ANT(6,6)/ZNT(10,0).     

Microwave detection of molecules formed by shock wave induced reactions

The paper describes experimental investigations in a shock tube concerning the formation of new molecules using He as a driver gas and a mixture of Kr, CH and NH as driven gas, where Kr serves as diluant. By microwave absorption technique it was possible to detect HCN, CHO and CHNH as reaction products. Obviously, these molecules were formed in the plasma behind the shock wave. In addition, the “swan bands” of C have been observed with optical methods. Received 16 November 1997 / Accepted 7 May 1998     

官地水电站坝区岩体的浅表生结构

浅表生结构的研究 ,对认识河谷岩体的岩体结构特征、工程岩体结构建模及稳定性评价等具有重要意义。官地水电站坝区玄武岩体的浅表生结构极为发育 ,且其分布具有一定的规律性。本文通过对浅表生结构的发育分布及变形破裂形迹的调查分析 ,研究了浅表生结构的空间发育规律及其组合形式 ,结合地质地貌演化机制分析 ,探讨了浅表生结构的形成机制 ,建立了坝区浅表生结构的基本模式