1,1''联萘-2,2''-二胺拉曼和红外光谱的实验和DFT计算研究

实验测量了1,1''-联萘-2,2''-二胺（BINAM）的红外吸收光谱、可见光激发普通拉曼光谱、紫外共振拉曼光谱.用电子密度泛函方法计算了BINAM的基态几何构型、振动频率、普通拉曼和近共振拉曼强度.通过实验和理论计算对比,对所得红外和拉曼提出了详细的指认,并且分析了各振动模式的特征.BINAM的紫外共振拉曼光谱与普通拉曼光谱相比较,发现有若干拉曼谱带出现了选择性共振增强.基于共振拉曼强度分析,讨论了BINAM可能的激发态几何结构的变形.     

Characterization of ZnO thin film synthesized on alumina-rich spinel substrate by magnetron sputtering

Zinc oxide (ZnO) thin film has been epitaxially grown on (1 1 1) Mg_0.4Al_2.4O₄ substrate by RF-magnetron sputtering. In resonant Raman scattering, higher-order longitudinal optical phonon modes were clearly observed, revealing high optical quality of the ZnO film. Optical absorption indicated a visible exciton absorption at room temperature. The near band edge emission showed a red shift due to the shrinkage of the band gap with increasing the temperature.     

Nonlinear optical parameters and optical limitation in cobalt-doped polyvinylpyrrolidone solutions

Nonlinear optical parameters (nonlinear refractive indices and nonlinear absorption coefficients) of solutions of polyvinylpyrrolidone doped by cobalt to various concentrations are measured at the lasing and second-harmonic wavelengths of a picosecond Nd:YAG laser (λ=1064 and 532 nm, respectively, and τ=35 ps). Data on optical limitation in these solutions are presented. The absence of nonlinear absorption in the IR spectral range and its significant effect in the visible range are demonstrated. Optical limitation at a wavelength of 1064 nm is related to defocusing, whereas at 532 nm, this effect is caused by two-photon absorption and partially by inverse saturated absorption and defocusing. Nonlinear optical parameters of metal-polymer complexes are reported.     

Raman spectra of photorefractive lithium niobate single crystals

We have conducted comparative studies of the Raman spectra of lithium niobate (LiNbO₃) crystals of different compositions for excitation in the visible and near IR regions. We have observed that the photorefractive effect is one of the factors leading to line broadening. For this reason, the linewidths may be greater upon Raman excitation in the visible region than for excitation in the near IR region. This may be explained by formation in the crystal, when illuminated by laser radiation in the visible region, of a three-dimensional sublattice of nanostructures and microstructures (with refractive index and other physical parameters different from the parameters of the host crystal) from which photorefractive light scattering occurs. Formation of nanostructures and microstructures makes an additional contribution (besides the contribution due to random and dynamic disorder in the arrangement of the structural units) to the broadening of the Raman lines in the visible region of the spectrum. Illumination of the crystal by radiation in the near IR region does not induce a sublattice of nanostructures and microstructures, due to a significantly smaller photorefractive effect.     

Raman and IR study of high-pressure atomic phase of nitrogen

Atomic phase of nitrogen has been studied up to pressure 250 GPa and temperature 3300 K using a shear diamond anvil cell. This phase was synthesized both from azide NaN₃ and molecular N₂. The atomic phase has been interpreted as a cubic gauche (CG) structure by means of Raman and IR absorption spectroscopy procedures. The phase transition to CG begins at pressure 50 GPa and room temperature for NaN₃ and at 127 GPa for N₂. Observed pressure dependencies and degeneration of phonon modes, the selection rules for IR and Raman spectra, as well equilibrium pressure between molecular N₂ and atomic phase of nitrogen agree well with theoretical predictions for CG.     

Photopolymerization in water of diacetylenes chemisorbed onto noble metal nanoparticles: a spectroscopic study

Gold and silver nanoparticles of different size, decorated by a diacetylenic monomer having a COOH anchor group, were prepared in aqueous dispersions. Topochemical polymerization of the colloidal suspensions was obtained by UV irradiation and studied by means of spectroscopic techniques (UV–visible absorption, IR and Raman spectroscopies). A variety of polymer phases were found in the case of silver nanohybrids. The main contribution for this investigation was supplied by the Raman spectra, which provide detailed information on the polymer forms and on the preferred conformation of the alkylic side chains. Copyright © 2009 John Wiley & Sons, Ltd.     

ZnO hedgehog-like structures for control cell cultivation

Growth of biocompatible zinc oxide hedgehog-like structures on glass substrates using hydrothermal method at low temperature is demonstrated. The as-grown samples are characterized by scanning electron microscopy and Raman spectroscopy. The optical absorption of the as-grown ZnO microstructures measured with photothermal deflection spectroscopy showed very low optical absorption and strong scattering making ZnO microrods an ideal diffuser in the visible and near IR regions. In addition, the effect of ZnO microstructures on the cultivation of osteosarcoma cells (SAOS-2) is presented. During the 48 h cultivation period, no toxic effect of ZnO as a chemical agent on SAOS-2 cells was observed.     

Optical properties of boron-group (V) hexagonal nanowires: DFT investigation

The paper presents structural, electronic and optical properties of boron-group V hexagonal nanowires (h-NW) within the framework of density functional theory. The h-NW of boron-group V compounds with an analogous diameter of 12 Å have been designed in (1 1 1) plane. Stability analysis performed through formation energies reveal that, the stability of these structures decreases with increasing atomic number of the group V element. The band nature predicts that these nanowires are good electrical conductors. Optical behaviour of the nanowires has been analysed through absorption coefficient, reflectivity, refractive index, optical conductivity and electron energy loss spectrum (EELS), that are computed from the frequency-dependent complex dielectric function. The analysis reveals high reactivity of BP and BAs h-NWs to the incident light especially in the IR and visible ranges, and the optical transparency of BN h-NW in the visible and UV ranges.     

Structure, phase composition, and optical properties of silicon nanopowders

The nanopowders obtained by sputtering of silicon with a high-power electron beam in nitrogen and argon atmospheres have been investigated by transmission electron microscopy, Raman spectroscopy, photoluminescence spectroscopy, ultrasoft X-ray emission spectroscopy, and X-ray absorption near-edge structure spectroscopy. The sizes of particles and their phase composition have been determined. A mechanism is proposed, which explains the visible photoluminescence of nanopowders.     

Fluorescence and surface-enhanced vibrational spectroscopies of lawsone and plumbagin

The natural dyes lawsone and plumbagin (1,4-naphthoquinones) were studied by using fluorescence, Raman, infrared (IR), surface-enhanced Raman scattering (SERS), and surface-enhanced IR absorption. From the absorption spectrum, it was possible to infer that the enol-lawsone tautomer concentration decreases in silver colloidal solution. Plumbagin dimers, both in water and in silver colloidal solution, were identified from the fluorescence band profile and surface-SERS spectrum. The SERS spectrum of lawsone was obtained by using silver colloidal solution after 12-hour settle; the keto and enol lawsone silver colloid interaction occurs. The assignment of Raman and IR bands of both dyes was calculated with density functional theory calculations. Only a monomeric structure of lawsone interacting with a silver cluster model was predicted. The monomer adopts a nearly coplanar orientation onto the silver surface; the shortest distance is 3.2 Å, suggesting an electrostatic interaction.     

Co (III) ions high-spin configuration in nonstoichiometric Co3O4 films

Optical spectra in UV, visible and near IR wave-length range have been measured and the SCF X_∝SW method calculation of Co₃O₄ electronic structure has been carried out. The nature of absorption bands observed has been revealed. As shown, the principal peculiarity of the nonstoichiometric films electronic structure compared with “bulk” samples is a stabilization of Co(III) ions high-spin configuration in Co₃O₄ spinel octahedral sublattice.     

Influence of oxygen concentration on optical properties of semi-insulating polycrystalline silicon films

Optical properties of semi-insulating polycrystalline silicon (SIPOS) films were investigated over the wide region of wavelengths. The vibrational modes of Si-O-Si and Si-Si bonds were studied by IR and Raman spectroscopy. A pronounced effect of oxygen content on the measured spectra was observed. Optical constants of SIPOS films have been compared with those of amorphous silicon and glassy silicon dioxide and their values have been successfully interpreted in terms of the theory of effective medium. The results have shown that the amorphous character prevails in the as-deposited SIPOS films.     

Infrared and Raman spectroscopies of InP/II–VI core-shell nanoparticles

We use infrared (IR) and Raman spectroscopies to investigate the optically active phonon modes in InP nanoparticles and InP/II–VI core-shell nanoparticles fabricated by similar colloidal chemistry methods. The IR transmission spectra of several InP nanoparticle samples exhibit a common absorption feature, which we assign to the Fröhlich mode. The Raman results for the same samples show transverse and longitudinal optical phonon peaks, and scattering strength in between due to surface optical (SO) modes. Infrared spectra of the InP/ZnSe core-shell nanoparticles () exhibit three absorption features, one due to the InP core, and the others associated with the ZnSe shell layer. Raman measurements (12–292 K) also show three phonon-related peaks, whose intensities vary sharply with temperature. The frequencies of the IR and Raman lines are in approximate accord with dielectric continuum theory.     

C60-聚甲基丙烯酸甲脂复合膜的结构、光学和电荷转移特性

描述了通过溶胶-凝胶法制备的C₆₀-PMMA复合膜的结构、紫外-可见吸收特性、R aman 散射特性和红外吸收特性.通过对C₆₀紫外-可见吸收光谱，Raman散射谱和红外 吸收谱的实验和理论分析，研究了C₆₀与PMMA之间的电荷转移. 关键词： 溶胶-凝胶法 60-PMMA复合膜')" href="#">C₆₀-PMMA复合膜 电荷转移     

Surface-enhanced Raman scattering using bismuth nanoparticles: a study with amino acids

Bismuth nanoparticles produced by laser ablation synthesis in solution (LASiS) show localized surface plasmon resonances (LSPRs). The nanoparticles show surface-enhanced Raman scattering (SERS) activity for several tested amino acids. Optical absorption, dynamic light scattering (DLS), and transmission electron microscopy (TEM) as well as Raman scattering were used to characterize the samples. The search for new biocompatible nanoparticles for diagnostic purposes is important, and the demonstration that a semimetal is capable to act as a SERS active system opens new possibilities for molecular detection.     

Influence of urea on polyvinyl alcohol molecular superstructure formation

Whiskers up to 1 cm in length were grown in polyvinyl alcohol (PVA) and urea solution. Raman and IR spectra discover an interaction between PVA and urea molecules. Optical and electronic microscopy data show that urea influences on PVA molecular superstructure formation. PVA whiskers prepared in urea solution can be used for organic semiconductors production which properties are determined by arrangement of polymer macromolecules.     

田黄的红外与拉曼光谱研究

对中国寿山田黄石进行了X射线粉晶衍射(XRD)、红外光谱和拉曼光谱测试, 以获得田黄的谱学特征。研究表明田黄有地开石质、珍珠陶石质和伊利石质三类,其红外特征吸收峰分别为3 621,3 629和3 631 cm-1,拉曼特征峰分别为3 626,3 627和3 632 cm-1,3 550～3 750 cm-1间OH振动所致拉曼谱峰与红外结果一致。地开石质田黄含无序、有序两类,无序地开石OH3振动吸收峰相对有序地开石向低波数方向移动8 cm-1,相对强度增强,无序结构可能与高含量的Fe有关。3 550～3 750 cm-1间地开石OH振动红外吸收峰强于珍珠陶石,表现为珍珠陶石质田黄的红外光谱明显叠加有副矿物地开石的强吸收峰。伊利石质田黄主要为2M₁型伊利石,并含有少量1M型伊利石。这些特征为科学鉴定田黄提供了理论依据。     

Optical,dielectric and ferroelectric behaviour on doped lithium sulphate crystals

Optically transparent single crystals of urea doped with lithium sulphate (ULS), thiourea doped with lithium sulphate (TLS) and cupric chloride doped with lithium sulphate (CuLS) were grown in aqueous solution by slow evaporation technique at room temperature. Single crystal X-ray diffraction analysis confirmed the changes in the lattice parameters of the ULS, TLS and CuLS. The lattice parameters and the quality of doped crystals were confirmed by powder X-ray diffraction studies. The functional groups present in the ULS, TLS and CuLS crystals were determined qualitatively by using Fourier transform infrared (FTIR) spectroscopy. Optical absorption studies revealed that doped crystals acquire very low absorption in the entire visible region. The energy dispersive X-ray analysis (EDAX) gives the chemical composition of the grown crystal. CHN analysis confirmed the presence of carbon, hydrogen and nitrogen in the added dopants. The dielectric constant and dielectric loss of the doped crystal were studied as a function of frequency and temperature and the ferroelectric property of the crystal was confirmed by dielectric studies.     

Structure and optical properties of the silver/polyacrylonitrile nanocomposites

Small-angle X-ray scattering is used to prove the formation of silver nanoparticles with sizes of 5–11 nm in siver/polyacrylonitrile nanocomposites synthesized via photopolymerization of a mixture containing silver, acrylonitrile, and photoinitiator. Optical spectra of nanocomposites obtained under different conditions are studied. The absorption spectra exhibit maxima at wavelengths of 420–450 nm related to the surface plasmon resonance of silver nanoparticles. IR spectra of the nanocomposites prove the formation of polyacrylonitrile in the course of the photopolymerization of monomer. The formation of metal nanoimpurities in polymer matrix leads to an increase in the intensity of photoluminescence and Raman scattering of polyacrylonitrile.     

芬太尼类物质的振动光谱特征分析研究

通过分析28种芬太尼类物质的红外和拉曼光谱,研究了芬太尼类物质的振动光谱特征,考察了红外和拉曼光谱对芬太尼类物质的区分能力。整体上看,芬太尼类物质的红外和拉曼光谱表现出不同的光谱特征,具有互补性。在红外光谱中,不同盐型芬太尼类物质在3200～2 000 cm-1区间差异显著,碱型化合物在2 972～2 952 cm-1存在强的吸收峰,盐酸盐化合物在2 600～2 320 cm-1存在中等强度的多重吸收峰,枸橼酸盐化合物在3 100～2 800 cm-1存在中等偏弱的宽吸收峰。在红外光谱中,芬太尼类物质在1 750～1 630 cm-1存在由C═O键伸缩振动引起的强吸收峰,在710～680 cm-1存在由苯环面外弯曲振动引起的强的单峰或双峰。在拉曼光谱中,28种芬太尼类物质均在1 001～1 002 cm-1处有强的拉曼峰,该峰是由苯环上C-H键的面内弯曲振动引起的。含烷基、苯基、四氢呋喃基取代化合物的拉曼光谱中,1 000 cm-1左右位置的峰为基峰,其他峰的强度均低于基峰强度的30%;含氟、呋喃、硫代等取代基化合物的拉曼光谱中,除1 000 cm-1左右位置的峰外还有其他高强度的峰。红外光谱可用于区分所有芬太尼类物质,对绝大多数化合物区分度高,对个别结构相差一个甲基的芬太尼结构类似物的区分度较弱,但通过指纹区的特征吸收峰,也可实现区分。当不存在荧光干扰时,拉曼光谱可用于区分所有的芬太尼类物质,对绝大多数化合物区分度高,对部分结构相差一个甲基或不同位置甲基取代的芬太尼结构类似物的区分度较弱,但通过指纹区的特征峰,也可实现区分。红外光谱和拉曼光谱均具有无需样品前处理、测试速度快、检测成本低、绿色环保等优点,便携式设备可用于现场快速检验。拉曼光谱仪测定某些样品时会受到荧光干扰,具有一定的局限性。与拉曼光谱相比,红外光谱无荧光干扰、谱图一致性高、商业谱库更加完备,是现场快速定性分析的首选方法。