3-(4-羟基-2-酮基喹啉)吡唑啉的合成及其荧光性质研究

3-a,β-不饱和酮取代-4-羟基喹啉-2-酮与苯肼反应,直接成环得到一系列新型1,3,5-莞取代吡唑啉.液相和固相荧光测试结果表明该类产物是一类具有较大Stokes位移的小分子有机光学材料.吡唑啉3,5位上的取代基性质对其液相和固态荧光发射波长与发射强度有不同的影响.     

强激光场下原子超快动力学过程中的能量交换

利用三维经典系综模型,研究了整个系综两电子(Ar原子为例)从激光场吸收的能量对激光参数(波长、激光强度和椭偏率)的依赖关系.结果显示,当激光强度固定,波长增加时,整个系综两电子从激光场吸收的能量整体呈上升趋势,但不同强度下趋势略有差异.在较低强度时整个系综两电子从激光场吸收的能量对波长的依赖关系呈现持续平稳增加的趋势,在较高强度时呈现先缓慢减小再快速增大的趋势.对强度的依赖关系在不同波长时呈现两个有趣的交叉点.对椭偏率的依赖关系在较低强度时呈现先逐渐减小再缓慢增大的趋势;在中等强度时呈现一个“阶梯型”即先缓慢增大再逐渐减小最后缓慢增大;在更高强度时呈现先逐渐增大再逐渐减小的趋势.为了解释整个系综两电子从激光场吸收的能量对激光参数的依赖关系,把整个系综的动力学过程分为双电离、单电离、受挫单电离和受挫双电离4种通道.然后分析各个通道的特征及其如何主导整个系综两电子从激光场吸收的能量的变化趋势.分析结果表明,整个系综两电子从激光场吸收的能量对波长、激光强度和椭偏率的依赖均是由于某种通道主导整个系综两电子从激光场吸收的能量的结果.     

Effects of the Mn/Co ratio on the magnetic transition and magnetocaloric properties of Mn1+xCo1-xGe alloys

We have investigated the magnetic transition and magnetocaloric effects of Mn 1+x Co 1 x Ge alloys by tuning the ratio of Mn/Co.With increasing Mn content,a series of first-order magnetostructural transitions from ferromagnetic to paramagnetic states with large changes of magnetization are observed at room temperature.Further increasing the content of Mn (x=0.11) gives rise to a single second-order magnetic transition.Interestingly,large low-field magnetic entropy changes with almost zero magnetic hysteresis are observed in these alloys.The effects of Mn/Co ratio on magnetic transition and magnetocaloric effects are discussed in this paper.     

Martensitic transformation and related magnetic effects in Ni-Mn-based ferromagnetic shape memory alloys

Ferromagnetic shape memory alloys, which undergo the martensitic transformation, are famous multifunctional materials. They exhibit many interesting magnetic properties around the martensitic transformation temperature due to the strong coupling between magnetism and structure. Tuning magnetic phase transition and optimizing the magnetic effects in these alloys are of great importance. In this paper, the regulation of martensitic transformation and the investigation of some related magnetic effects in Ni-Mn-based alloys are reviewed based on our recent research results.     

一维有序ZnO纳米棒阵列的制备和优化

以氧化铟锡透明导电膜玻璃(ITO)做载体,先在室温下采用浸渍-提拉法制备出ZnO纳米晶作为种子层,再结合低成本的水热生长法合成了一维有序的ZnO纳米棒阵列.结合X射线衍射(XRD)、扫描电子显微镜(SEM)和能量色散谱仪(EDS)表征,研究了前驱液浓度、溶胶陈化时间、种子层提拉次数、水热生长时间和次数等5种因素对ZnO纳米棒的结构及形貌的影响.研究结果表明, ZnO纳米棒阵列的长度和直径会随着前驱液的浓度和溶胶陈化时间以及水热生长时间的延长而增加.当前驱液浓度为0.5 mol·L^-1时,陈化时间为24 h,浸渍-提拉3次,水热反应3次,每次反应时间为150 min时,可得到一维有序的ZnO纳米棒阵列.     

有机氢化物可逆储氢循环中脱氢催化剂的研究进展

有机氢化物脱氢催化剂的研究是有机氢化物可逆储氢技术得以循环运用的关键. 首先对若干不同有机氢化物储氢循环中的脱氢反应机理进行了分析, 考察了采用密度泛函理论(DFT)结合研究实例对不同活性组分的脱氢性能进行分析预测的催化剂设计策略, 讨论了不同单金属及双金属催化剂的脱氢性能, 比较了不同活性金属种类及含量、不同的载体及其改性处理、不同的制备方法对催化剂电子性能、结构及其催化活性的影响. 建议采用将DFT理论预测和表面科学实验、先进的催化剂合成方法三者有机结合, 以完成优良脱氢催化剂的理性设计, 从而获得具有良好催化活性的脱氢催化剂.     

Isolated attosecond electron wave packet diffraction

Wave-particle duality is one of the most fundamental and mysterious natures of matters.Here,we present an interesting scheme of isolated electron wave packet diffraction with a few-cycle laser pulse and an extreme ultraviolet (XUV) pulse.The diffraction fringes are clearly present in the laser dressed XUV photoelectron spectra,strongly resembling the Airy diffraction pattern of optical waves.This phenomenon suggests a great potential of attosecond diffractometry.According to this scheme we also propose a simple method to determine the XUV pulse duration from the photoelectron spectra with a rather high resolution.     

First-principles calculations of elasticity and thermodynamic properties of LaNi5 crystal under pressure

This paper investigates the equilibrium lattice parameters, heat capacity, thermal expansion coefficient, bulk modulus and its pressure derivative of LaNi 5 crystal by using the first-principles plane-wave pseudopotential method in the GGA-PBE generalized gradient approximation as well as the quasi-harmonic Debye model. The dependences of bulk modulus on temperature and on pressure are investigated. For the first time it analyses the relationships between bulk modulus B and temperature T up to 1000 K, the relationship between bulk modulus B and pressure at different temperatures are worked out. The pressure dependences of heat capacity C v and thermal expansion α at various temperatures are also analysed. Finally, the Debye temperatures of LaNi 5 at different pressures are successfully obtained. The calculated results are in excellent agreement with the experimental data.     

气相和水溶液中铀酰配合物UO2L 2-n*an (L=F-, CO2-3, NO-3; n=0-6, a=1, 2)的结构和振动光谱

通过对铀采用相对赝势基组, 其它原子使用6-31+G(d)基组, 应用密度泛函理论(DFT)以及B3LYP方法对UO2+2离子与F-、CO2-3和NO-3的各配位结构进行优化和频率计算. 计算考虑了气相和水溶剂化两种状态, 其中溶剂化模型采用连续导体介质理论模型(CPCM). 计算结果显示配体的配位数与O=U=O对称伸缩振动频率存在线性关系. 配体在气相和水溶液中存在的关系基本符合通式: νs=-Agasn+983和νs=-Aaqn+821(Agas 和Aaq为常数, 表示每增加一个配体振动频率的变化值; n为配体配位数). 其中F-对应Agas=53 cm-1, Aaq=11 cm-1; CO2-3对应Agas=85 cm-1, Aaq=19 cm-1; NO-3对应Agas=48 cm-1, Aaq=-10 cm-1. 并且Aaq值与实验值一致.