Migration and localization of metal atoms on strained graphene

Reconstructed point defects in graphene are created by electron irradiation and annealing. By applying electron microscopy and density functional theory, it is shown that the strain field around these defects reaches far into the unperturbed hexagonal network and that metal atoms have a high affinity to the nonperfect and strained regions of graphene. Metal atoms are attracted by reconstructed defects and bonded with energies of about 2?eV. The increased reactivity of the distorted π-electron system in strained graphene allows us to attach metal atoms and to tailor the properties of graphene.     

2-氨基苯硫酚NIR-SERS光谱及其在纳米银表面吸附行为分析

本文采用静电自组装的方法制备了二维纳米银膜。UV-vis吸收光谱显示其等离子体共振吸收带位于400+900nm的光谱范围,延伸到了近红外区,可以较好的匹配785nm的近红外激发光源。以该纳米银膜为基底,对2-氨基苯硫酚(2-ATP)分子进行了近红外表面增强拉曼散射(NIR-SERS)检测,获得了重复性良好的NIR-SERS光谱图。实验表明:以2-ATP为探针分子时,该纳米银膜的NIR-SERS增强因子达到2.19×109。同时,本文采用密度泛函理论(DFT),以B3LYP/6-31G为基函数,对2-ATP分子进行结构优化和普通拉曼光谱(NR)计算,发现理论值和实验值吻合较好。此外,对2-ATP的NIR-SERS谱带进行了归属分析,发现当2-ATP分子在纳米银表面吸附时,是以-SH基团吸附到银表面,且同时-SH基团会被纳米银氧化。     

石斛与桑寄生的红外光谱对比分析

用傅里叶变换红外光谱仪测定了石斛与桑寄生的红外光谱,通过比较发现两者光谱较相似,桑寄生与石斛的相似峰个数达到91.7%。主要吸收峰的频率基本一致,反映两样品的主要化学成分相似。利用差谱技术对石斛与桑寄生的光谱进行分析,发现两者的红外光谱差异主要在1800—800cm-1范围,该范围内的差谱反映出两者的差异主要来自黄酮、蛋白质、多糖类化合物的相对含量不同。     

非线性模型中VaR估测的正态性改进

VaR风险测度技术已经被学界和业界广泛使用,但其局限性也是显而易见的,国内外学者对其进行了一系列的改进.由线性模型扩展为非线性模型以及由正态假定转换到非正态性均源于风险测度的精确化.探讨依数据特征改进和扩展VaR估测方法,使用Johnson转换方法与Cornish-Fisher扩展方法这两种正态性改进方法改善VaR估值,一方面利用正态假定成熟理论结果简化VaR估测方法的推演,另一方面从实证分析角度论证了正态性改进方法在VaR估测中的准确性与有效性.     

Structure and dynamics of the ionospheric region with artificial small-scale irregularities according to complex measurements of the scattered radio-signal characteristics

We present the results of complex measurements of characteristics of HF radio signals scattered by artificial small-scale irregularities by means of oblique sounding using a chirp signal and by direction finding. On the basis of comparison of the experimental data and the calculations of aspect scattering of radio waves, the conclusion on the patch structure of an artificially disturbed ionosphere filled with small-scale field-aligned irregularities is drawn. The sizes of the patches amount to several ten kilometers, and they are separated by 100 or more kilometers. The drift speed of irregularities in the direction of the scattering vector in the plane perpendicular to the magnetic field is determined for several patches. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Radiofizika, Vol. 51, No. 12, pp. 1011–1025, December 2008.     

拉曼光谱数据库及信息查询系统

随着拉曼光谱议的不断发展,尤其是便携式拉曼光谱仪的普及,与其配套的各种拉曼数据库的建立是十分重要的。目前大多数实验室都依赖进口仪器及其相应的数据库。因此建立我国自己的拉曼数据库具有重要的意义。本文采用目前最先进的数据库软件平台,构建了大型拉曼光谱数据库。本数据库包括宝玉石及其填充物、原生矿物、毒品,农药,打印复印墨迹、化学药剂等数个子数据库,总计有数千条图谱及数据信息。可以通过中文名称、英文名称、化学式、特征峰等多种方式进行查询。系统具有智能化的信息查询模块,并且支持模糊查询。根据最强的三个特征峰值进行搜索,是其区别其他数据库的显著特点。在特征峰搜索模式中,通过依次输入拉曼图谱中的最强特征峰值,经过几次比对和确认可以显示出满足搜索条件的图谱,最终逼近真实结果。操作人员只需经过简单的培训,使用较低硬件配置的计算机,就能够在几秒钟内根据实际测得拉曼图谱,从数据库中查找出与其匹配的信息,从而快速准确的鉴定出其构成与或所属矿物。本数据库在功能上可以不断扩展,包含的数据信息可以不断扩充。该数据库可广泛应用于公安法学,宝玉石真伪,化学分析等各种物相鉴定领域。     

Crystal structures and properties of isomers of 3,5-dinitro-(4-acetylphenyl)aminobenzoyl (p-bromophenyl)amide

The para and ortho isomers of 3,5-dinitro-(4-acetylphenyl)aminobenzoyl (p-bromophenyl)amide (I and II, respectively) are synthesized, and their physicochemical properties and structure are investigated. The para isomer I has a higher melting temperature and is less soluble in organic solvents as compared to the ortho isomer II. The electronic absorption spectra indicate that absorption for molecule I occurs at longer wavelengths than for molecule II. A correlation between the physicochemical properties and the crystal structures of compounds I and II is revealed. Crystals I · 0.5C₆H₆ are triclinic; the unit cell parameters are a = 11.760(2) Å, b = 13.958(3) Å, c = 15.012(3) Å, α = 108.01(2)°, β = 103.95(1)°, γ = 92.00(2)°, V = 2258.3(8) ų, space group $P\bar 1$ , and Z = 4. Crystals II are monoclinic; the unit cell parameters are a = 9.302(2) Å, b = 16.380(3) Å, c = 13.480(3) Å, β = 100.09(3)°, V = 2022.1(7) ų, space group P2₁/c, and Z = 4. Structures I · 0.5C₆H₆ and II are characterized by intramolecular and intermolecular hydrogen bonds.     

Catalytic activation of layered silicates for the synthesis of nanocomposite materials based on ultra-high molecular weight polyethylene

The effects of the structure of organomodified montmorillonite and the conditions of its catalytic activation by titanium and vanadium chlorides on the synthesis of nanocomposite materials based on ultra-high molecular weight polyethylene with an exfoliated structure by an in situ polymerization method were studied. It was shown that, with the use of organomodified montmorillonite with the interplanar spacing d₀₀₁ = 1.6–1.8 nm, in which the alkyl radicals of a modifier are arranged in parallel to the basal silicate surfaces, the catalyst is adsorbed only on the external surface of particle, and it does not penetrate into the interlayer space (in this case, the exfoliation of a filler does not occur). With the use of montmorillonite samples with d₀₀₁ > 2 nm with the packing of a modifier as paraffin-like mono- or bilayers, the catalyst is predominantly intercalated into the interlayer space of the layer silicate. As a result, in the course of polymerization, polyethylene is formed in the interlayer space of particles to facilitate the exfoliation of the filler in separate nanolayers. Conditions for the supporting of a catalyst onto organomodified montmorillonite, which prevent the transfer of the catalyst into solvent and the formation of a free polymer on the synthesis of nanocomposites under the conditions of suspension polymerization in n-heptane, were determined. The intercalation of a catalyst into the interlayer space of the particles of layered silicates and the exfoliation of filler particles in the course of the synthesis of composites were confirmed by X-ray diffraction analysis.     

基于非参数面板数据模型的我国城镇居民消费与收人关系的区域差异性实证分析

为了定量认识我国东、中、西部城镇居民消费与可支配收入关系的区域差异性,本文基于29个省市的1991-2013年经济面板数据,建立了三个区域城镇居民消费性支出的固定效应参数模型和非参数模型,结果表明:非参数模型的拟合误差小于参数模型的拟合误差,并且非参数模型的波动边际消费倾向比参数模型的固定边际消费倾向更为合理。此外,东中西部城镇居民边际消费倾向的波动情况存在较大差异,东部波动变化持续性强,西部波动变化最敏感。