SnSxSe2-x单晶纳米片的可控制备与表征

锡二硫族化合物可以通过改变硫和硒的含量来连续调控三元合金材料的带隙、载流子浓度等物理化学性质,在电子和光电子器件应用上具有巨大的潜力。本文采用化学气相沉积(CVD)技术可控地制备了不同元素组分的SnS_xSe_2-x(x=0,0.2,0.5,0.8,1.0,1.2,1.5,1.8,2.0)单晶纳米片。采用扫描电子显微镜(SEM)、原子力显微镜(AFM)、能量色散X射线光谱(EDS)、透射电子显微镜(TEM)以及拉曼光谱等手段对SnS_xSe_2-x纳米片进行了综合表征。结果表明本方法成功实现了元素百分比可调的SnS_xSe_2-x单晶纳米片的可控制备。重点研究了依赖于元素百分比的SnS_xSe_2-x的拉曼特征谱,实验结果与基于密度泛函理论(DFT)的第一性原理计算得到的SnS_xSe_2-x的拉曼仿真谱高度吻合,理论计算结果较好地诠释了实验拉曼光谱发生变化的原因。本研究提供了一种元素百分比可调的三元SnS_xSe_2-x单晶纳米片的可控制备方法,同时对锡二硫族化合物的明确、无损识别提供了方案。     

Negative thermal expansion in NbF_3 and NbOF_2:A comparative theoretical study

Thermal expansion control is always an obstructive factor and challenging in high precision engineering field. Here,the negative thermal expansion of Nb F_3 and Nb OF_2 was predicted by first-principles calculation with density functional theory and the quasi-harmonic approximation(QHA). We studied the total charge density, thermal vibration, and lattice dynamic to investigate the thermal expansion mechanism. We found that the presence of O induced the relatively strong covalent bond in Nb OF_2, thus weakening the transverse vibration of F and O in Nb OF_2, compared with the case of Nb F_3.In this study, we proposed a way to tailor negative thermal expansion of metal fluorides by introducing the oxygen atoms.The present work not only predicts two NTE compounds, but also provides an insight on thermal expansion control by designing chemical bond type.     

Euler Characteristics on virtually free products

We define Euler characteristics on classes of residually finite and virtually torsion free groups and we show that they satisfy certain formulas in the case of amalgamated free products and HNN extensions over finite subgroups. These formulas are obtained from a general result which applies to the rank gradient and the first L²?Betti number of a finitely generated group.     

浅水区海底管道周围海床渗透压力计算研究

我国海上油田开采起步较晚，大部分油田处于浅水区，因此，在设计管道时，应充分考虑由浅水区波浪引起的管道周围海床渗流力。根据浅水波相关假设，考虑自由水面非线性影响，推导出椭圆余弦波的波面方程，在此基础上进一步得到一个关于速度势的表达式，并根据该表达式得出作用于海床表面的波压公式。考虑海床土的压缩性，推导出一阶近似椭圆余弦波作用下浅水区埋置管道周围海床的渗流压力解析解，最后将计算结果与大型水槽试验及以往研究成果作对比。结果表明，在椭圆余弦波的作用下，由一阶椭圆余弦波理论得到的计算结果与试验结果规律基本一致，与相似工况下的现有理论成果数值基本相同，具有一定的可行性和工程价值。     

稀土（Ce,Gd）掺杂CdS的第一性原理研究

采用第一性原理赝势平面波法中的LDA+U的方法对稀土(Ce,Gd)掺杂CdS的光电性质进行了计算与分析. 结果表明: Ce, Gd掺杂后, CdS的晶格常数增大, 费米面附近的能带明显增多、变密, 禁带宽度有所增大. Ce和Gd的f态的强局域性使体系产生磁有序性. 稀土掺杂后CdS的静态介电常数增大而反射率明显降低. 以上结果表明稀土元素的掺入能有效调制CdS的光电性质.     

Solvability of a nonlinear fifth‐order difference equation

Some formulas for well‐defined solutions to four very special cases of a nonlinear fifth‐order difference equation have been presented recently in this journal, where some of them were proved by the method of induction, some are only quoted, and no any theory behind the formulas was given. Here, we show in an elegant constructive way how the general solution to the difference equation can be obtained, from which the special cases very easily follow, which is also demonstrated here. We also give some comments on the local stability results on the special cases of the nonlinear fifth‐order difference equation previously publish in this journal.     

Pseudapenes A–C,sesquiterpenoids from the marine-derived fungus Pseudallescheria apiosperma F52-1

Three sesquiterpenoids pseudapenes A–C (1–3) were isolated from the marine-derived fungus Pseudallescheria apiosperma F52-1. Pseudapene A (1) has an unprecedented 2-methyl-5-methylene-3-(2-methylbut-2-ene)-dicyclo(3, 3, 0)-octane carbon skeleton and pseudapenes B (2) and C (3) possess an unique 2-methyl-4-methylene-2-(2-methylpent-2-ene)-dicyclo(3, 2, 0)-heptane chemical scaffold. Their structures were determined by use of MS and NMR spectroscopic data, and ECD, optical rotation and ¹³C NMR calculations.     

Two new quinolone alkaloids from Dianthus superbus var. superbus

Two new quinolone alkaloids, superbusines A (1) and B (2), were obtained from the whole plants of a Chinese medicinal plant, Dianthus superbus var. superbus. Their structures, featuring a glucosyl moiety linked with a rare 2-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)phenol fragment, were determined on the basis of detailed spectroscopic analyses, and the absolute configurations were assigned by time-dependent density functional theory (TD-DFT)-based electronic circular dichroism (ECD) calculations. The two alkaloids were evaluated in a series of bioassays without showing antimicrobial, anti-inflammatory, antioxidant, cytotoxic and α-glucosidase inhibitory properties, while they exhibited slight protection against amyloid-β(Aβ)-induced injury on neuron SH-SY5Y cells.     

Efficient activation of peroxymonosulfate by hollow cobalt hydroxide for degradation of ibuprofen and theoretical study

Hollow microsphere structure cobalt hydroxide (h-Co(OH)₂) was synthesized via an optimized solvothermal-hydrothermal process and applied to activate peroxymonosulfate (PMS) for degradation of a typical pharmaceutically active compound, ibuprofen (IBP). The material characterizations confirmed the presence of the microscale hollow spheres with thin nanosheets shell in h-Co(OH)₂, and the crystalline phase was assigned to α-Co(OH)₂. h-Co(OH)₂ could efficiently activate PMS for radicals production, and 98.6% of IBP was degraded at 10 min. The activation of PMS by h-Co(OH)₂ was a pH-independent process, and pH 7 was the optimum condition for the activation-degradation system. Scavenger quenching test indicated that the sulfate radical (SO₄^{? ?}) was the primary reactive oxygen species for IBP degradation, which contributed to 75.7%. Fukui index (f ^?) based on density functional theory (DFT) calculation predicted the active sites of IBP molecule for SO₄^{? ?} attack, and then IBP degradation pathway was proposed by means of intermediates identification and theoretical calculation. The developed hollow Co(OH)₂ used to efficiently activate PMS is promising and innovative alternative for organic contaminants removal from water and wastewater.