Theoretical study of (e,2e) triple differential cross sections of pyrimidine and tetrahydrofurfuryl alcohol molecules using multi-center distorted-wave method

We report theoretical studies of electron impact triple differential cross sections of two bio-molecules,pyrimidine and tetrahydrofurfuryl alcohol,in the coplanar asymmetric kinematic conditions with the impact energy of 250 eV and ejected electron energy of 20 eV at three scattering angles of-5°,-10°,and-15°.Present multi-center distorted-wave method well describes the experimental data,which was obtained by performing(e,2e)experiment.The calculations show that the secondary electron produced by the primary impact electron is strongly influenced by the molecular ionic multi-center potential,which must be considered when the low energy electron interacts with DNA analogues.     

单层MXene纳米片Ti2N电磁特性的过渡金属(Sc、V、Zr)掺杂效应

二维材料MXene纳米片由于具有较大的比表面积和较高的电子迁移率而受到广泛的关注。本文采用基于密度泛函理论的第一性原理计算,对单层MXene纳米片Ti₂N电磁特性的过渡金属(Sc、V、Zr)掺杂效应进行了系统研究。结果表明,所有过渡金属掺杂体系结合能均为负值,结构均稳定;其中Ti₂N-Sc体系的形成能为-2.242 eV,结构更易形成,且保持稳定;掺杂后Ti₂N-Sc、Ti₂N-Zr体系磁矩增大;此外,Ti₂N-Sc体系中保留了较高的自旋极化率,达到84.9%,可预测该体系在自旋电子学中具有潜在的应用价值。     

Solid-state luminescence of Au(I) complexes with external stimuli-responsive properties

In the last decade, the field of stimuli-responsive luminescent materials have been intensely emerged because of the high potential application to functional sensors or photoelectronic devices. In particular, luminescent molecular crystals constructed from Au(I) complexes have produced a wide range of examples of luminescent alterations when some external stimulations, such as heat, mechanical stress, vapor (or solvents), were applied to the solid samples. In this review, we describe the recent progress through a summary of the reported Au(I) complexes based on their utilized stimuli-responsive mechanisms, which are categorized in crystal phase transitions (“crystal-to-amorphous”, “crystal-to-crystal” and “single-crystal-to-single-crystal” transitions) and molecular rotation in crystalline media, respectively.     

Finding any given 2‐factor in sparse pseudorandom graphs efficiently

Given an $n$‐vertex pseudorandom graph $G$ and an $n$‐vertex graph $H$ with maximum degree at most two, we wish to find a copy of $H$ in $G$, that is, an embedding $\phi :V\left(H\right)\to V\left(G\right)$ so that $\phi \left(u\right)\phi \left(v\right)\in E\left(G\right)$ for all $uv\in E\left(H\right)$. Particular instances of this problem include finding a triangle‐factor and finding a Hamilton cycle in $G$. Here, we provide a deterministic polynomial time algorithm that finds a given $H$ in any suitably pseudorandom graph $G$. The pseudorandom graphs we consider are $\left(p,\lambda \right)$‐bijumbled graphs of minimum degree which is a constant proportion of the average degree, that is, $\mathrm{\Omega }\left(pn\right)$. A $\left(p,\lambda \right)$‐bijumbled graph is characterised through the discrepancy property: $|e\left(A,B\right)?p|A||B||<\lambda \sqrt{|A||B|}$ for any two sets of vertices $A$ and $B$. Our condition $\lambda =O(p^{2}n/\log n)$ on bijumbledness is within a log factor from being tight and provides a positive answer to a recent question of Nenadov. We combine novel variants of the absorption‐reservoir method, a powerful tool from extremal graph theory and random graphs. Our approach builds on our previous work, incorporating the work of Nenadov, together with additional ideas and simplifications.     

p-Adic函数空间上Hardy型算子的多线性交换子估计

在p-adic域上研究分数次Hardy型算子与CMO(Q_p~n)函数生成的多线性交换子,建立了交换子在Lebesgue空间和Herz空间上的有界性.对Hardy算子的多线性交换子也得到了相应的结果.     

1,3,5-三(羧基甲氧基)苯镍配位聚合物的合成、晶体结构及性质研究

采用溶剂热法,1,3,5-三(羧基甲氧基)苯为定向配体和乙酸镍反应构筑了一个新型的金属配位聚合物[Ni(TB)₂(H₂O)₂]_n·2H₂O,其中H₃TB=1,3,5-三(羧基甲氧基)苯,通过元素分析、IR及X射线单晶衍射对配合物结构进行表征,并研究其荧光性质、热稳定性及Hirshfeld表面作用力。单晶结构分析表明,该配合物属于三斜晶系,空间群$P \overline{1}$,配合物中心离子Ni(Ⅱ)分别与来自两个水分子上的氧原子及四个不同1,3,5-三(羧基甲氧基)苯配体的羧酸氧原子配位,形成六配位的NiO₆八面体构型,并通过与1,3,5-三(羧基甲氧基)苯配体的氧原子配位不断延伸形成具有孔洞结构的一维链状构型。配合物具有良好的荧光性能和热稳定性。Hirshfeld表面作用分析表明配合物分子中O…H/H…O作用占主导且占比为39.0%,而H…H的作用力占比为25.9%,O…O的作用力占比为13.6%。     

Terahertz generation in quantum cascade structures by two-color deriving fields: An approach to reach inversion population via optical pumping

In this paper, a quantum cascade laser (QCL) design is proposed based on GaAs/AlGaAs material system, which simultaneously operates at three widely separated wavelengths (${\lambda }_1=11.1\mu m,{\lambda }_2=14.1\mu m$ and ${\lambda }_{THz}=60\mu m$). In the design, all the wavelength radiations are achieved by the engineering of the electronic spectrum via the quantum-well widths and the applied electric field in a single active region within a same waveguide. The mid-infrared (mid-IR) wavelengths are obtained by adoption a dual-upper-state active region, and the proposed design aims to use both the mid-IR radiations as the coherent deriving fields to populate the upper THz lasing state to aid the THz-laser population inversion via optical pumping instead of direct electrical injection. A detailed analysis of electronic transport in the structure is carried out using a multi-level rate-equation model. The results show that the proposed structure offers an alternative approach to room temperature THz generation in QCLs.     

Acidity Modification of ZSM-5 for Methane Conversion in Co-feeding Method with MTA Reaction

Acidity plays a vital role in methane conversion by co-feeding method, which is one of the best strategies to improve the utilization and gentle the reaction conditions of methane. In this work, Zn, Ni, Mo, La, Ga, Fe and Co-impregnated ZSM-5 zeolites have been prepared with the same substitutions to variate the acidities and tested in co-aromatization of methanol with methane. It is demonstrated that the new medium-strong acid sites formed by metal and strong acid sites are the key role to activate methane in co-reaction. Zn-modified ZSM-5 catalyst is preferred to exhibit the best methane conversion of 12%, whose aromatic selectivity increases from 27.2% to 52.2% compared with that of HZSM-5. Besides, the addition of methane further improves the production of high-valued aromatics compared with methanol to aromatics (MTA) reaction.     

Coupling characteristics of laterally coupled gratings with slots

Laterally-coupled ridge-waveguide distributed feedback lasers fabricated without epitaxial regrowth steps have the advantages of process simplification and low cost. We present a laterally coupled grating with slots. The slots etched between the ridge and grating area are designed to suppress the lateral diffusion of carriers and to reduce the influence of the aspect-ratio-dependent-etching effect on the grating morphology in the etching process. Moreover, the grating height in this structure can be decreased to lower the aspect ratio significantly, which is advantageous over the conventional laterally coupled ridge waveguide gratings. The effects of five main structural parameters on the coupling characteristics of gratings are studied by MODE Solutions. It is found that varying the lateral width of the grating can be used as an effective way to tune the coupling strength; narrow slots (100 nm and 300 nm) and wide ridge (2 μm-4 μm) promote the stability of grating coupling coefficient and device performance. It is important to note that the grating bottom should be fabricated precisely. The comparative study of carrier distribution and mode field distribution shows that the introduction of narrow slots can strengthen the competitive advantage and stability of the fundamental mode.