Crystal Structure of Dimeric Units Cd2（ncpo）2（phen）2（H2O）2 Constructed by Flexible Dicarboxylic Acid with Fluorescent Emission

A dimeric coordination complex Cd2（ncpo）2（phen）2（H2O）2 was constructed by a flexible dicarboxylic acid, 2-nitro-4-carboxylphenoxyacetic acid. Its crystal structure was determined by X-ray single-crystal diffraction analysis. The crystal is of monoclinic system, space group P21/n with a = 17.2616（3）, b = 12.7460（2）, c = 18.4041（3） A^°, β= 94.432（1）°, C42H30Cd2N6O16, Mr = 1099.52, V = 4037.09（12）A^°^3 Dc = 1.809 g/cm^3, F（000） = 2192, μ = 1.139 cm^-1 and Z = 4. The final R = 0.0218 and wR = 0.0703 for 8288 observed reflections with I 〉 2σ（I）. There are two crystallographically independent but structurally very similar molecules in the unit cell of the title complex. It is noticeable that the ligand ncpo^2- displays a good flexibility, demonstrating different modes from the rigid ligands. The luminescence property has been investigated, which shows photoluminescence at 465, 490 and 574 nm upon excitation at 320 nm in the solid state at room temperature.     

Controlled radical polymerization of cholesteryl acrylate and its block copolymer with styrene via the RAFT process

Reversible addition fragmentation chain transfer (RAFT) polymerization of cholesteryl acrylate (ChA) was conducted using S-1-dodecyl-S′-(α,α′-dimethyl-α′′-acetic acid)trithiocarbonate as CTA and AIBN as initiator in toluene at 80 °C. The polymerization was investigated at two different CTA concentrations (0.025 and 0.040 M). Polymerization of ChA with CTA concentration of 0.040 M proceeds in a controlled/living manner as evidenced by linear increase of the molecular weight with conversion and narrow polymer polydispersity (PDI < 1.2). With lower initial CTA concentration, namely 0.025 M, although poly(cholesteryl acrylate) (PChA) exhibiting narrow molecular weight distributions could be synthesized, the polymerization showed relatively low control with many termination products. Chain extension polymerizations were performed starting from either the PChA or the polystyrene (PS) block, and well-defined copolymers based on ChA and styrene were prepared. Thermal properties of PChA and PS-b-PChA copolymer were investigated by differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA), and the results showed that both PChA and PS-b-PChA are amorphous polymers. PChA begins to decompose at ca. 218 °C with maximum weight loss rate at 351 °C, while PS-b-PChA shows double weight loss rate peaks located at 345 and 415 °C, respectively.     

Periodic density functional theory study of propane oxidative dehydrogenation over V2O5(001) surface

The oxidative dehydrogenation (ODH) of propane on single-crystal V(2)O(5)(001) is studied by periodic density functional theory (DFT) calculations. The energetics and pathways for the propane to propene conversion are determined. We show that (i) the C-H bond of propane can be activated by both the terminal and the bridging lattice O atoms on the surface with similar activation energies. At the terminal O site both the radical and the oxo-insertion pathways are likely for the C-H bond activation, while only the oxo-insertion mechanism is feasible at the bridging O site. (ii) Compared to that at the terminal O site, the propene production from the propoxide at the bridging O site is much easier due to the weaker binding of propoxide at the bridging O. It is concluded that single-crystal V(2)O(5)(001) is not a good catalyst due to the terminal O being too active to release propene. It is expected that an efficient catalyst for the ODH reaction has to make a compromise between the ability to activate the C-H bond and the ability to release propene.     

Particle-number conserving analysis for the 2-quasiparticle and high-K multi-quasiparticle states in doubly-odd 174,176Lu

Two-quasiparticle bands and low-lying excited high-K four-, six-, and eight-quasiparticle bands in the doubly-odd ^{174, 176}Lu are analyzed by using the cranked shell model (CSM) with the pairing correlations treated by a particle-number conserving (PNC) method, in which the blocking effects are taken into account exactly. The proton and neutron Nilsson level schemes for ^{174, 176}Lu are taken from the adjacent odd-A Lu and Hf isotopes, which are adopted to reproduce the experimental bandhead energies of the one-quasiproton and one-quasineutron bands of these odd-A Lu and Hf nuclei, respectively. Once the quasiparticle configurations are determined, the experimental bandhead energies and the moments of inertia of these two- and multi-quasiparticle bands are well reproduced by PNC-CSM calculations. The Coriolis mixing of the low-K (K=|Ω₁-Ω₂|) two-quasiparticle band of the Gallagher-Moszkowski doublet with one nucleon in the Ω = 1/2 orbital is analyzed.     

聚醚醚酮复合材料表面生物活性涂层的制备与性能

以聚醚醚酮/钡玻璃粉(PEEK-BGF)复合材料为基体, 通过硅烷偶联剂, 在复合材料表面构建具有生物活性的纳米羟基磷灰石(nHA)和甲基丙烯酸酯基的光固化树脂复合涂层. 采用扫描电子显微镜(SEM)和X射线光电子能谱(XPS)分析了材料表面形貌和元素分布, 测试了涂层与复合材料之间的粘接强度. 通过检测大鼠成骨细胞总蛋白含量和碱性磷酸酶表达水平, 评价新型光固化纳米羟基磷灰石/聚甲基丙烯酸酯(nHA/PMMA)复合涂层的生物活性. 研究结果表明, nHA填充的光固化复合材料形成粗糙的表面, 随着nHA的填充量提高, 涂层表面生物学活性得到提高.     

芳醚酮大环封端聚酰亚胺的合成与交联

本文制备了一种含硫醚键环状芳醚酮单体, 并将其引入聚酰亚胺中, 在不存在引发剂的条件下, 能开环交联反应制备出全芳香高热稳定的可交联聚酰亚胺.     

三角形石墨烯量子点阵列的磁电子学特性和磁输运性质

基于密度泛函理论的第一性原理计算方法,研究了三角形石墨烯纳米片用不同连接方式拼接而成的四种一维量子点阵列(1D QDAs)的磁电子学性质和磁输运性质.结合能计算表明所有1D QDAs是非常稳定的.特别是研究发现1D QDAs的电子和磁性质不仅依赖于磁性态,也明显依赖于连接方式,如在无磁态时,不同量子点阵列(QDAs)可为金属或窄带隙半导体.在铁磁态时,不同QDAs能为半金属(half-metal)或带隙不同的双极化磁性半导体.而在反铁磁态时,不同QDAs为带隙不等的半导体.这些结果意味着连接方式对有效调控纳米结构电子和磁性质扮演重要的角色.1D QDAs呈现的半金属或双极化磁性半导体性质对于发展磁器件是非常重要的,而这些性质未曾在本征石墨烯纳米带中出现.同时,我们也研究了一种阵列的磁器件特性,发现其拥有完美的(100%)单或双自旋过滤效应,尤其是呈现超过109%的巨磁阻效应.     

铅卤钙钛矿法布里-帕罗谐振腔激光器

随着后摩尔时代的到来,对大容量、高速度信息处理的需求使得半导体器件应用由电子集成转向光子集成,高性能微纳激光器是实现光子集成的重要环节.种类丰富的半导体材料促进了半导体微纳激光器的快速发展,近年来,随着大量新型半导体材料(如二维半导体、铅卤钙钛矿等)的涌现,有望实现半导体微纳激光器性能的进一步提升.由于钙钛矿材料具有高光吸收、缺陷高容忍、激子结合能大等优异光学性质,使其成为高增益、低阈值半导体微纳激光器的优秀候选材料.法布里-珀罗(F-P)谐振腔激光器是钙钛矿激光器中研究广泛、结构简单、应用价值较高的一类激光器.本文以铅卤钙钛矿F-P谐振腔激光器为例,对其工作机理以及近年来的研究成果进行综述,从激子与光子弱耦合的光子激光和强耦合的极化子激光两个方面出发,详细介绍了钙钛矿材料既作为增益介质又作为谐振腔的F-P结构激光器以及仅作为增益介质的F-P腔激光器的激光的产生原理和影响因素,最后总结了钙钛矿F-P谐振腔激光器当前面临的挑战,展望了其进一步发展可能具备的前景.     

Size effect of lattice material and minimum weight design

The size effects of microstructure of lattice materials on structural analysis and minimum weight design are studied with extented multiscale finite element method（EMsFEM） in the paper. With the same volume of base material and configuration, the structural displacement and maximum axial stress of micro-rod of lattice structures with different sizes of microstructure are analyzed and compared.It is pointed out that different from the traditional mathematical homogenization method, EMsFEM is suitable for analyzing the structures which is constituted with lattice materials and composed of quantities of finite-sized micro-rods.The minimum weight design of structures composed of lattice material is studied with downscaling calculation of EMsFEM under stress constraints of micro-rods. The optimal design results show that the weight of the structure increases with the decrease of the size of basic sub-unit cells. The paper presents a new approach for analysis and optimization of lattice materials in complex engineering constructions.