Mixed alkali metal selenate proton conductors: Phase transitions and crystal structure of [Rb0.54(Nh4)0.46]3H(SeO4)2

Optical birefringence, calorimetric, thermal expansion, powder and single crystal X-ray diffraction investigations of mixed proton conductors [Rb_1-x(NH₄)_x]₃H(SeO₄)₂ were performed with the aim of studying the influence of partial substitution of cations on the superprotonic phase transition, on the atomic structure and on other characteristic features of this type of crystals.     

应用多核固体核磁共振光谱与量子化学计算的方法研究层状的过渡金属硫化物

层状的过渡金属硫化物及其衍生物在许多领域内有着广泛的应用前景. 具体应用包括催化、陶瓷、润滑、能量储存、半导体、电子与光学器件. 该文报道了作者最近用固体核磁共振光谱的方法来表征几种有代表性的过渡金属硫化物(MS₂: M=Zr, Ti, W, Mo和Ta)的结果. 并在不同的磁场强度下（21.1、14.1、9.4 T）成功地获取了³³S, ^47/49Ti,⁹¹Zr,⁹5Mo 在天然丰度下的固体核磁共振光谱. 为了帮助解释实验结果,同时还进行了量子化学计算. 实验及理论计算的结果都表明³³S, ^47/49Ti, ⁹¹Zr, ⁹⁵Mo 的固体核磁共振参数对于这些核的局部几何与电子环境非常敏感.     

不同形貌氧化锌纳米棒的CVD法制备及生长机制讨论

采用CVD技术制备了不同形貌的ZnO纳米棒.并利用XRD、SEM、能谱仪、荧光光谱仪对比研究了其表面结构、成份、相结构及光致发光特性.结果表明,样品形貌随着沉积位置的变化而变化,其生长遵循金属自催化机制.并且表明离子化氧空位的存在有利于ZnO的绿光发射.     

过渡金属Co2+离子掺杂ZnS硫化物纳米晶制备与中红外发光特性研究

利用不含有机相的简单水热法制备了Co^2+∶ZnS纳米晶,纳米晶具有立方闪锌矿结构,平均晶粒尺寸约为8.3 nm,在808 nm激光泵浦下具有2~5μm波段的中红外荧光发射,中心波长位于3400 nm和4700 nm,分别对应Co^2+离子的4T2(F)→4 A 1(F)和4T1(F)→4T2(F)的能级跃迁.进一步将制备的纳米晶在还原气氛下进行800℃热处理,获得立方闪锌矿和纤锌矿混合晶型的纳米晶,平均晶粒尺寸增大到22.5 nm左右,热处理后的纳米晶表面羟基含量更低,中红外荧光发射强度显著提高.该Co^2+∶ZnS纳米晶的制备方法简单、在制备过程中不引入有机相等荧光淬灭中心,同时证明通过后热处理过程可以进一步减少表面缺陷及羟基含量,使荧光强度得到大幅提升.     

Phase stability and temperature effect in ScX (X=S,Se and Te) compounds

Based on first-principles calculations, the structural stability and temperature effect in ScX (X=S, Se and Te) compounds are studied with three typical structures of B1 (NaCl-type), hcp (NiAs-type) and β-hcp (inverse Li₂O₂-type). Their dynamic stability has been verified using phonon mode analysis and molecular dynamics simulations. From the total energy calculations, we find that the most stable ground state structures are B1 for ScS, and hcp for ScSe and ScTe, respectively. Moreover, structural stabilities at finite temperature are studied with the combination of phonon dependent dynamics analysis and first-principles calculations, which reveals a phase transition from hcp to B1 in ScSe around 230 K and a phase transition from hcp to β-hcp in ScTe around 460 K, in accordance with experimental findings. The energy barrier and pathway along the phase transformation from hcp to β-hcp ScTe are also calculated and analyzed by the solid-state nudged elastic band method.     

Laser control of magneto-polaron in transition metal dichalcogenides triangular quantum well

We study the dynamic of magneto-polaron condensate in monolayer two dimensional (2D) transition metal dichalcogenides (TMDs) materials of 2H types in triangular quantum well potential. Within both the quantum mechanical Schrödinger approach (QMSA) and the improved Wigner-Brillouin theory (IWBT), Landau energies levels (LELs) are derived. We have shown that the magneto-polaron condensation is enhanced in monolayer MoSe₂ compared to MoS₂, WS₂ and WSe₂. We derive various levels by increasing a magnetic field and laser parameter. We show that the quantum confinement lifts the degeneracy of the Landau levels (LLs) resulting in an anticrossing and crossing. The dephasing effect due to the quantum well potential's parameter plays an important role in the magneto-polaron energy corrections, which are also affected by the amplitude of the laser field. The system presents Stückelberg oscillations which is important for practical applications.     

A Shell-by-Shell Approach for Synthesis of Mesoporous Multi-Shelled Hollow MOFs for Catalytic Applications

Over the past two decades, advanced materials with hollow interiors have received significant attention in materials research owing to their great application potential across a vast number of technological fields. Though with great difficulty, multi-shelled hollow metal–organic frameworks (MSHMs) have also been successfully synthesized in recent years. Herein, a rational shell-by-shell soft-templating protocol has been devised to fabricate highly uniform multi-shelled hollow cobalt-imidazole-based MOF (ZIF-67). For the first time, it has become possible to endow mesoporosity to this new type of functional material (i.e., mesoporous MOFs). When used as carrier materials in catalytic reactions, in principle, these mesoporous MSHMs with high surface area not only improve the dispersity of metal nanoparticles (NPs), but also efficiently facilitate the mass diffusion of the reactions, resulting in enhanced catalyst activity. Moreover, the obtained MSHMs/M nanocomposites serve as base-metal bifunctional catalysts for one-pot oxidation-Knoevenagel condensation cascade reaction, in which the MSHMs itself serves as a pristine active catalyst in addition to its role of catalyst support. The results demonstrate that excellent multifunctional catalysts can be achieved via preparing intrinsically microporous bulk MOFs into extrinsically mesoporous MSHMs which possess many structural merits that conventional bulk MOFs do not have.     

Effect of the crystal potential on electronic polarizabilities of ions in alkaline earth chalcogenides

The electronic polarizabilities of ions in alkaline earth chalcogenides are estimated by taking account of the effect of the crystalline potential. The polarizabilities thus obtained are found to present a good agreement with experimental data. It has been shown that the polarizabilities and radii of alkaline earth and chalcogenide ions follow the polarizability-radius cube relation approximately well.     

金属蛋白研究中几个值得注意的动向

本文叙述了金属蛋白和金属酶研究中近年来几个值得注意的发展动向，即与金属离子相关的疾病（特别是神经退行性疾病）、金属离子在蛋白质的折叠、聚集和装配中的作用，金属伴侣分子、金属蛋白的设计和构建、金属蛋白与DNA相互作用。