Organophosphine/phosphite‐stabilized silver(I) complexes bearing N‐acetylbenzamide ligand: synthesis,characterization and potential application in metal organic chemical vapor deposition

New N‐silver(I) acetylbenzamide complexes of type L_n?AgNC₉H₈O₂ (L = PPh₃; n = 1, 2a; n = 2, 2b; n = 3, 2c; L = P(OEt)₃; n = 1, 2d; n = 2, 2e; n = 3, 2f) were prepared. These complexes were obtained in high yields and characterized by elemental analysis, ¹H NMR, ¹³C{H} NMR, ³¹P{H} NMR and IR spectroscopy, respectively. The molecular structure of 2b has been determined by X‐ray single‐crystal analysis in which the silver atom is in a distorted tetrahedral geometry and crystallizes as cis–trans. New N‐silver(I) acetylbenzamide complexes have a four‐membered ring, which could influence their chemical and physical properties and modulate volatility. Metal organic chemical vapor deposition experiments were carried out successfully at 400°C and 450°C using 2e as precursor for the deposition of silver films, respectively. The high‐purity silver film obtained at 400°C is dense and homogeneous. Copyright © 2012 John Wiley & Sons, Ltd.     

Theoretical study of the thermal rearrangement of chloromethylsilanes, and its mechanism

The thermal rearrangement reactions of chloromethylsilane, (chloromethyl)dimethylsilane, and (chloromethyl)vinylsilane have been studied by use of the density functional theory method at the B3LYP/6-311G(d, p) level. The structures of the reactants, transition states, and the products were determined and fully optimized. The geometries of the different stationary points and the harmonic vibrational frequencies were calculated at the same level. The results showed that thermal rearrangement of the chloromethylsilanes occurred via one pathway. The chlorine atom migrated from the carbon atom to the silicon atom, and the hydrogen atom migrated simultaneously from the silicon atom to the carbon atom through a double-three-membered-ring transition state, forming methylchlorosilane, trimethylchlorosilane, and vinylmethylchlorosilane. The energy barriers of the three rearrangements calculated at the B3LYP/6-311G(d, p) level were 217.4, 201.6, and 208.7 kJ mol^?1, respectively. The effects of alkyl substituents on silicon atom are discussed. Changes of thermodynamic functions, equilibrium constant, and reaction rate constant were calculated in accordance with Eyring transition-state theory over the temperature range 400–1,500 K.     

Homogenization of layered elastoplastic composites: Theoretical results

Exact closed-form solutions are derived that completely characterize the effective behavior of a composite material made of elastic-perfectly plastic parallel plane layers perfectly bonded together. The derivation is framed within a rigorous theory of homogenization for elastoplastic composites, and based on the fundamental fact that the in-plane part of the strain tensor and the out-of-plane part of the stress tensor are uniform throughout the composite provided no free-edge effects occur. The obtained expressions are coordinate-free and valid in the general anisotropic case. As an example, a layered composite material with isotropic constituents is examined in detail.     

Discontinuous crack-bridging model for fracture toughness analysis of nacre

Studying the structure–property relation of biological materials can not only provide insight into the physical mechanisms underlying their superior properties and functions but also benefit the design and fabrication of advanced biomimetic materials. In this paper, we present a microstructure-based fracture mechanics model to investigate the toughening effect due to the crack-bridging mechanism of platelets. Our theoretical analysis demonstrates the crucial contribution of this mechanism to the high toughness of nacre. It is found that the fracture toughness of nacre exhibits distinct dependence on the sizes of platelets, and the optimized ranges for the thickness and length of platelets required to achieve higher fracture toughness are given. In addition, the effects of such factors as the mechanical properties of the organic phase (or interfaces), the effective elastic modulus of nacre, and the stacking pattern of platelets are also examined. Finally, some guidelines for the biomimetic design of novel materials are proposed based on our theoretical analysis.     

多元体系中谐波对EXAFS振幅的影响

本文给出了多元体系中谐波对EXAFS振幅的影响的计算方法,并以实例计算和测量了这种影响,两者结果相符。 关键词：     

COSmθ磁探圈的研制及其在HT-6上的应用

一、引言 观测托卡马克装置中等离子体引起的极向磁场扰动,通常把测得的磁扰动信号用电子学线路进行模拟量处理或计算机系统作数字量处理,如相关分析,空间付利叶分析等,以辨别各种扰动模式及其随时间的演化。用这些方法监测放电准稳阶段的磁流体扰动,已属常     

ON THE REACTION MECHANISM AND THE SELECTION RULE IN THE DOUBLE CHARGE EXCHANGE REACTION OF PIONS ON NUCLEI (DCX)-A STUDY OF THE CONNECTION BETWEEN THE 2β-DECAY AND DCX ON jP=O+ NUCLEI

It is shown that in the pion induced double charge exchange reaction on J^p=O⁺→O⁺ nuclei,there exists a possible new reaction mechanism π⁺(Δ⁰,Δ⁺⁺)π^- or π⁺(Δ^-,Δ⁺)π^- in so-called single step process,while that old speculative mechanism π⁺(N,Δ)π^- or π⁺(N,Δ)π^- is firbidden by a well-known selection rule which has been indicated in the theory of the nuclear 2β-decay.     

TiO2纳米管的力学和电子学性质

基于密度泛函理论研究了纤铁矿和锐钛矿型TiO₂纳米管的原子结构、稳定性、Young模量以及电子能带结构.计算结果显示：在纳米管直径较小时,锐钛矿型TiO₂纳米管的稳定性要好于纤铁矿型纳米管,随着管径的增大,纤铁矿型纳米管变得比锐钛矿型纳米管要更稳定.纤铁矿型TiO₂纳米管具有比锐钛矿型纳米管更大的Young模量,力学性能比较优异.另外,通过对电子能带结构的研究发现,手性对TiO₂纳米管的电子结构影响较大,纤铁矿（0,n）型和锐钛矿（n,0）型纳米管为间接带隙半导体,而纤铁矿（n,0）型和锐钛矿（0,n）型纳米管却具有直接带隙. 关键词： 2纳米管')" href="#">TiO₂纳米管 Young模量 间接带隙 直接带隙     

Zn取代Cu抑制YBa2Cu3O7-y超导电性的机理研究

通过精心制备样品,系统地研究分析YBa₂Cu₃O_7-y体系的超导转变、电阻率、热电势、晶体结构,以及氧含量等随Zn浓度变化的规律。并指出,Zn取代Cu导致CuO面上Cu的数目减少,载流子浓度下降;正是以Zn杂质为中心的正常芯及随之产生的渗流性破坏抑制了YBa₂Cu_3-xO_7-y的超导电性;以Zn杂质散射为基础的渗流超导电性模型与实验结果一致。