Macroscopic and Microscopic Structures of Cesium Lead Iodide Perovskite from Atomistic Simulations

A first‐principles‐based effective Hamiltonian is developed and employed to investigate finite‐temperature structural properties of a prototype of perovskite halides, that is CsPbI₃. Such simulations, when using first‐principles‐extracted coefficients, successfully reproduce the existence of an orthorhombic Pnma state and its iodine octahedral tilting angles around room temperature. However, they also yield a direct transformation from Pnma to cubic $Pm\overline{3}m$ upon heating, unlike measurements that reported the occurrence of an intermediate long‐range‐tilted tetragonal P4/mbm phase in‐between the orthorhombic and cubic phases. Such disagreement, which may cast some doubts about the extent to which first‐principle methods can be trusted to mimic hybrid perovskites, can be resolved by “only” changing one short‐range tilting parameter in the whole set of effective Hamiltonian coefficients. In such a case, some reasonable values of this specific parameter result in the predictions that i) the intermediate P4/mbm state originates from fluctuations over many different tilted states; and ii) the cubic $Pm\overline{3}m$ phase is highly locally distorted and develops strong transverse antiphase correlation between first‐nearest neighbor iodine octahedral tiltings, before undergoing a phase transition to P4/mbm under cooling.     

自动生成XML测试脚本的类测试

针对手工编写测试脚本工作量大且容易出错的问题，提出了以XML文档描述测试脚本，利用DOM技术自动生成测试脚本的方法。在此基础上，设计了一个类测试框架，并用一个实例描述了其具体的流程。     

"十一五"规划国家级重点通信项目

《信息产业科技发展“十一五”规划》提出设立部分重大项目,力争实现重点突破,形成一批具有自主知识产权的核心技术和创新产品,打造较为完整的产业链,形成世界一流的产业群。这其中,与通信相关的重点项目主要有:宽带无线移动通信、下一代网络、家庭网络、智能终端、数字电视等。本部分将对我国在以上领域的现状、项目的具体内容和目标、实现这些目标的具体计划以及相关厂商在各领域的努力和成绩进行介绍。     

A new molecular rectifier device and some research in its processing

Organic materials of D-π-A type MR-X (MR-1: p-dimethylaminophenylethenetrica-rbonitrile and MR-2: p-diphenylaminophenylethene tricarbonitrile) were designed and synthesized. The device with a sandwich structure shows good rectificative phenomena. The highest rectification ratio 10000 was achieved in device Cu/MR-1/Ag, and about 100 in other device M/MR-X/M (M: Cu, Ag). It has been found that rectificative phenomena exist only in the atmosphere-liquid interface region by means of liquid adsorption, and electric field could help form the oriented molecular film. __________ Translated from Journal of Fudan University (Natural Science), 2005, 44(4) (in Chinese)     

一种多晶硅高温压力传感器

制作压力传感器时，在二氧化硅层上淀积多晶硅膜，既可利用优良的机械特性，又可保证压敏电阻与衬底间具有良好的绝缘性，由此可大大提高器件的温度特性。介绍了一种多晶硅压力传感器的原理和设计。实验结果表明，这类传感器具有灵敏度好，精度高等特点，电路工作范围为０－２５０℃，且具有良好的温度稳定性。     

SiGe／Si多量子阱中垂直方向红外吸收及共振色散效应

用垂直入射的中红外光束调制非掺杂SiGe/Si量子阱中光致子带间吸收，氩离子激光器作为子带间跃迁的光泵浦源在阱中产生载流子，红外调制光谱用步进式傅立叶变换光谱仪记录，实验中观察到明显的层间干涉效应与子带间跃迁有关的色散效应，理论和实验分析认为样品折射率变化造成的位相调制可以补偿吸收所造成的幅度调制。     

ZnS∶Zn,Pb蓝粉在低压阴极射线激发下的应用

通过对ZnS∶Zn,Pb蓝色荧光粉进行表面包覆SiO2以改善其稳定性;In2O3材料的适量混合,提高了荧光粉的导电性,降低了它的起辉电压。采用沉淀法制备荧光屏,考察了阳极电压和阳极电流对亮度以及衰减过程的影响,实验结果表明ZnS∶Zn,Pb的性能优于ZnS∶Ag,Cl和ZnS∶Zn,可适用于FED等低压显示器。     

What Is Its Real Existing Form?——Theoretical and Experimental Studies on 2-Mercaptobenzothiazole

1 INTRODUCTION The study of heterocyclic molecules with aroma- tic rings and their absorptions on metals is of con- siderable importance from both theoretical and te- chnological points of view. These molecules are in- teresting because of their applications as corrosion inhibitors and flotation collectors, and their abilities to form self-assembly layers[1]. 2-Mercaptobenzo- thiazole (C7H5NS2, in the following MBT) is an important heterocyclic molecule, which can be used as corrosion …     

Crystallographic report: catena‐Aqua(2,2′‐bipyrimidine)lithium(I) perchlorate

A lithium(I) coordination polymer has been formed from LiClO₄ and the 2,2′‐bipyrimidine (bpym) ligand in which each square pyramidal lithium(I) atom is coordinated in the basal plane by four nitrogen donor atoms derived from two bpym ligands and one water molecule at the apical position. These are connected into a layer structure via hydrogen‐bonding interactions involving the perchlorate anions. Copyright © 2004 John Wiley & Sons, Ltd.     

Direct Observation of Non-covalent Complexes for Phosphorylated Flavonoid-protein Interaction by ESI

Diethyl flavon-7-yl phosphate was synthesized by modified Atheron-Todd reaction. The result of ESI shows that the phosphated flavonoids possess stronger binding affinities toward proteins such as myoglobin, insulin and lysozyme and are easier to form the non-covalent complexes with them.