BaCe_(1-x)Eu_xO_(3-δ)电解质的Raman谱与TG-DTA研究

合成了初始摩尔比为Ba/(Ce+Eu)=1.0和1.1的钙钛矿型氧化物BaCe1-xEuxO3-δ(x=0.05,0.10,0.15,0.20)。XRD分析表明,过量Ba的样品Ba/(Ce+Eu)=1.1已成钙钛矿单相,样品Ba/(Ce+Eu)=1.0有微量CeO2相存在。Raman谱分析表明,微量CeO2相的产生是由于高温烧结时引起一定量BaO的蒸发引起的;样品Ba/(Ce+Eu)=1.1中过量的Ba对高温烧结时BaO的蒸发起到了补偿作用。热重(TGA)和差热分析(DTA)显示,样品长期放置在空气中,会与空气中的CO2发生一定的反应。

SURFACE ENHANCED RAMAN SPECTRA OF PHENYLMERCAPTOTETRAZOLE AND MERCAPTOBENZOTHIAZOLE ON SILVER

Normal Haman Spectra(NRS) of solid PMT (1-phenyl-5-mercaptotetrazole) and MBT (2-mercaptobenzothiazole) and their surface enhanced Raman spectra (SERS) adsorbed on the surface of the silver subcolloidal particles are reported and compared. It is supposed that PMT adsorbed on silver with both N and S atoms whereas MBT may be adsorbed on silver through S atom.

SURFACE-ENHANCED RAMAN SPECTRA OF p-AMINOBENZOIC ACID ADSORBED ON Ag2CO3 COLLOIDS

It was observed that the p-aminobenzoic acid(PABA)molecules adsorbed on A92CO3 colloids exhibited strong SERS effect,the enhancement factor is estimated at 10~7—10~8 The mechanism of SERS effect on PABA adsorbed on the colloids was discussed.

THE VIBRATIONAL RAMAN SPECTRA AND PHOTON—INDUCED OXIDATION PHENOMENA OF PURIFIED SOLID FILMS OF C_(60)

The vibrational Raman spectra have been obtained for purified solid films C_(60). Three bands were observed out of the total of 10 that were theoretically predicted. Some phenomena which may be due to photon-induced oxidation in the vibrational Raman measuring were observed.

Size Effect on the Raman Spectra and Electronic Structure of the Glycine-alanine Oligopeptide Chains

A theoretical study on oligopeptide chains of glycine-alanine by density functional theory（DFT） is given in this paper. Raman spectra of the oligopeptide chains are examined. The geometric structures, frontier orbital, energy gap, atomic charge distribution, density of states and chemical activity of the side chain are studied at the B3LYP/6-31G（d） level. Results show that, with the number of residues increasing, vibrations of typical functional groups present Raman frequency shift, and the energy gap is gradually reduced. The HOMO and LUMO focus on the amino and carboxyl at the ends of oligopeptides. It is helpful for oligopeptides to self-assemble into chains. In addition, different residues（glycine or alanine） at the ends of chains result in the even-odd effect of orbital energy in the growth process. The size effects of physical and chemical properties only exist when the oligopeptides are shorter, and the phenomenon disappeared as the chain continues to grow.

IR and Raman Spectra Properties of Bi₂O₃-ZnO-B₂O₃-BaO Quaternary Glass System

Among new low-melting-point glasses, bismuth ate glass is deemed to have the most potential as an environmentally friendly replacement for polluting Pb-containing glasses. Current studies of boro-bismuthate glasses focus on the structural influence of the additional oxide in the context of low-melting-point electronic sealing applications. In this study, the structure of quaternary Bi2O3- ZnO-B2O3-BaO glasses was investigated spectroscopic ally, with Fourier-transform-infrared (FT-IR) and Raman spectra recorded for glasses with different main oxide contents. Signals in the FT-IR are mainly observed around 500 cm﹣1, 720 cm﹣1, 840 cm﹣1, 980 - 1080 cm﹣1, and 1200 - 1500 cm﹣1, while the Raman scattering peaks are located at 130 cm﹣1, 390 cm﹣1, 575 cm﹣1, 920 cm﹣1, and 1250 cm﹣1. The glasses are mainly structured around [BO3] units and the numbers of [BiO6] and [BiO3] units increase with the Bi2O3 content increasing. Concurrently, the FT-IR absorption peaks associated with [BO4] units shift to lower wave numbers, indicating a loosening of the glass structure. However, as the B2O3 content is increased, the numbers of [BO3] and [BO4] units increase, while those of [BiO3] and [BiO6] units decrease, highlighting a densification of the glass structure. ZnO acts as a network modifier in these glasses.

A polyene chain of canthaxanthin investigated by temperature-dependent resonance Raman spectra and density functional theory (DFT) calculations

We report on a temperature-dependent resonance Raman spectral characterization of the polyene chain of canthax- anthin. It is observed that all vibrational intensities of the polyene chain are inversely proportional to temperature, which is analyzed by the resonance Raman effect and the coherent weakly damped electron/lattice vibrations. The increase in intensity of the CC overtone/combination relative to the fundamental with temperature decreasing is detected and discussed in terms of electron/phonon coupling and the activation energy Uop. Moreover, the polyene chain studies using the density functional theory B3LYP/6-31 G＊ level reveal a prominent peak at 1525 cm-1 consisting of two closely spaced modes that are both dominated by C=C stretching coordinates of the polyene chain.

The pH Effect on Resonance Raman Spectra of Brilliant Yellow in Aqueous and CTAB Micella Solutions

Recently, we have developed an application of molecular spectrometric method to the exploration of the interracial properties of black soap films, using an azobenzene dye as a probe. In order to further study the problems of surface potential and microenvfronment, an effort should be made to clarify the pH controlled behavior of the structural change of azobenzene compounds in aqueous solution and on the surface of surfactant mlcella. Here, we examine the resonance Raman spectra of brilliant yellow(BY), an azobenzene derivative, in aqueous and cetyltrimethylammonium bromide(CTAB) micella

Study on lattice vibrational properties and Raman spectra of Bi_2Te_3 based on density-functional perturbation theory

We present a variational density-functional perturbation theory （DFPT） to investigate the lattice dynamics and vibra- tional properties of single crystal bismuth telluride material. The phonon dispersion curves and phonon density of states （DOS） of the material were obtained. The phonon dispersions are divided into two fields by a phonon gap. In the lower field, atomic vibrations of both Bi and Te contribute to the DOS. In the higher field, most contributions come from Te atoms. The calculated Born effective charges and dielectric constants reveal a great anisotropy in the crystal. The largest Born effective charge generates a significant dynamic charge transferring along the c axis. By DFPT calculation, the greatest LO-TO splitting takes place in the infrared phonon modes and reaches 1.7 THz in the Brillouin zone center. The Raman spectra and peaks corresponding to respective atomic vibration modes were found to be in good agreement with the experimental data.

Research of Tb∶Mo∶PbWO_4 Crystal Structure by Raman Spectra

The structure of Tb∶Mo∶PbWO4 crystals was investigated by Raman spectra and the results showed that the spectra were varied differently by doping dopants in different ranges of shift. Rotation-vibration, curving-vibration and non-symmetrical stretching-vibration had been investigated on the spectra. Rotation-vibration intensity of [WO4]2-group is weakened and curving-vibration intensity is undergirded; low Mo6+ doping enhances the intensity of non-symmetrical stretching-vibration, with the concentration of Mo6+ increasing, the intensity is weakened. So it could be inferred that Tb3+ ion replaced the vacancy of Pb, when achieving at a certain concentration, Tb3+ ion would substitute for the lattice of Pb2+, Mo6+ ion would substitute for W lattice and generate [MoO4]2-new group, these are the main reason for the properties changing. Furthermore it could suggest that the impurity ions doped in tetrahedral positions, strongly affect the electron-phonon coupling in [WO4]2-, which makes the intensities of the vibration changed regularly.

Generalized Energy-Based Fragmentation Approach for Accurate Binding Energies and Raman Spectra of Methane Hydrate Clusters

Methane hydrates(MHs)play important roles in the fields of chemistry,energy,environmental sciences,etc.In this work,we employ the generalized energy-based fragmentation(GEBF)approach to compute the binding energies and Raman spectra of various MH clusters.For the GEBF binding energies of various MH clusters,we first evaluated the various functionals of density functional theory(DFT),and compared them with the results of explicitly correlated combined coupled-cluster singles and doubles with noniterative triples corrections[CCSD(T)(F12^(*))]method.Our results show that the two best functionals are B3PW91-D3 and B97D,with mean absolute errors of only 0.27 and 0.47 kcal/mol,respectively.Then we employed GEBF-B3PW91-D3 to obtain the structures and Raman spectra of MH clusters with mono-and double-cages.Our results show that the B3PW91-D3 functional can well reproduce the experimental C-H stretching Raman spectra of methane in MH crystals,with errors less than 3 cm^(-1).As the size of the water cages increased,the C-H stretching Raman spectra exhibited a redshift,which is also in agreement with the experimental“loose cage-tight cage”model.In addition,the Raman spectra are only slightly affected by the neighboring environment(cages)of methane.The blueshifts of C-H stretching frequencies are no larger than 3 cm^(-1) for CH_(4) from monocages to doublecages.The Raman spectra of the MH clusters could be combined with the experimental Raman spectra to investigate the structures of methane hydrates in the ocean bottom or in the interior of interstellar icy bodies.Based on the B3PW91-D3 or B97D functional and machine learning models,molecular dynamics simulations could be applied to the nucleation and growth mechanisms,and the phase transitions of methane hydrates.

3-25 An Investigation on Raman Spectra of He+-implanted and Post-implantation-annealed 4H-SiC

Silicon carbide fiber/silicon carbide matrix (SiCf/SiC) composites are of interest as a fuel cladding and structuralmaterial in designs of advanced nuclear reactor due to their superior thermo-mechanical properties and stabilitiesand low cross-section for neutron capture under the severe service environment including high temperature andhigh energy neutron bombardment. SiCf/SiC compositions consists of SiC fiber and SiC matrix which exist inwell over 100 polymorphs dependent on the varied stacking of Si-C close-packed atomic planes, 2H-SiC, 4H-SiC,6H-SiC, 3C-SiC, 15R-SiC, etc. Energetic He atoms can be created and accumulated via nuclear reactions. He atomsagglomerate and coarsen into He bubbles and can deteriorate structural properties by inducing crack and creep. Inthis experiment, the damage of n-type 4H-SiC wafers (research standard, supplied by the Cree Research Inc.) with athickness of 0.38 mm implanted with 100 keV He+ to a fluence of 31016 He+/cm2 and post- implantation-annealedbehavior at different temperature were studied using Raman scattering spectroscopy.

The Utilization of Low Frequency Raman Spectra of Gases for the Study of Molecules with Large Amplitude Vibration

The utilization of the Raman spectra of the low frequency bending mode for three quasi-linear molecules: disiloxane,(SiH3)2O;methylisocyanate,CH3NCO;and dimethylisocyanate,(CH3)2SiHNCO for observing the low frequency anharmonic bending vibration is demonstrated which is superior to the corresponding far infrared spectra.From the observed frequencies from the Raman spectra the potential function governing the heavy atom motion to linearity has been obtained from which the barrier has been determined.These experimental values are compared to the ab initio predicted values.Also low frequency Raman spectra of the ring puckering vibration of chlorocyclobutane,c-C4H7Cl,bromocyclobutane,c-C4H7Br,and aminocyclobutane,c-C4H7NH2,have been utilized to obtain the potential function governing the ring inversion for these molecules.The determined barriers to planarity are compared to those obtained from MP2(full) ab initio and density functional theory B3LYP calculations by utilizing a variety of basis sets.For all of these studies it is shown that the Raman spectra are superior to the infrared spectra for determining the frequencies of the excited state transitions.

Microstructure and Raman spectra of Ag-MgF_2 cermet films

Ag-MgF2 cermet films with different Ag fractions were prepared by vacuum evaporation. The micfostruc-ture of the films was examined by Raman scattering technique. The surface-enhanced Raman spectrum for MgF2 molecules in the cermet film strongly suggests the existence of Ag nanoparticles dispersed in MgFa matrix. The intensities of the Raman spectra of Ag-MgF2 cermet films increase with Ag fraction. The enhancement of Raman scattering disappears when Ag content reaches wt.20%. The analyses with the transmission electron microscopy showed that Ag-MgF2 cermet films are mainly composed of amorphous MgF2 matrix with embedded faced-center-cubic Ag nanoparticles. It suggests that the percolation threshold should be around wt.20% of Ag content.

盐湖卤水中硼酸盐化学形态及Raman光谱定量分析

我国青藏盐湖以富含硼锂而著称,卤水中硼化学赋存状态随湖水化学类型的不同而发生变化,其中以硫酸盐型盐湖卤水中硼酸盐的存在形式变化最为复杂,卤水蒸发过程一般不以固体盐形式结晶析出,而是以多硼物种形式富集于氯化镁饱和老卤中,表现出严重的过饱和性,对后续锂盐和镁盐的分离提取影响较大。开展盐湖卤水体系中硼酸盐化学形态、分布规律及离子间作用机制等溶液化学研究对盐湖资源高效开发具有重要的意义。相比常规拉曼光谱技术,拉曼积分球基于拉曼散射原理可极大地提高激发光的使用效率和拉曼散射信号,对硼酸盐溶液结构检测具有拉曼响应信号强、检出限低、信噪比高等优点,为盐卤复杂体系硼酸盐化学形态的定量分析奠定了基础。利用拉曼积分球开展了盐湖卤水硼酸盐化学形态研究,阐述了卤水蒸发过程多硼酸根离子的变化规律;同时借助响应曲面法进行实验设计与优化,建立了共存盐类干扰回归模型用于盐湖卤水中单硼物种B(OH)_(3)的准确测定。结果表明,盐湖卤水浓缩过程中硼不断聚合生成多聚度硼酸根离子如B_(3)O_(3)(OH)_(4)^(-)和B_(6)O_(7)(OH)_(7)^(2-)等,硼的化学形态变化规律与碱土金属如MgCl_(2)-MgO-2B_(2)O_(3)-H_(2)O体系中硼物种变化一致,但与碱金属溶液体系物种变化差别较大。回归模型对卤水中正硼酸B(OH)_(3)定量分析的相对误差小于5%,准确度较高;阐明了蒸发浓缩过程中B(OH)_(3)物种分布的变化规律,从定量视角初步阐述了卤水富集过程硼酸根离子间的聚合作用关系,可为后续开展盐卤体系多硼物种分布及作用机制研究提供新思路、新方法。

Raman Spectra of Liquid Nitromethane under Singly Shocked Conditions

Raman spectra of liquid nitromethane were measured in single-shock experiments using transient Raman scattering system with high sensitivity. The measurement system was combined with a two-stage light gas gun to interrogate the vibrational mode-dependent behaviors of shock-compressed nitromethane molecules. Up to 12 GPa, all Raman peaks were able to be clearly detected, and showed the shock-induced shifting and broadening, but no signs of chemical changes occurred in the sample. Thus, it is concluded that chemical reactions could not be initiated in singly-shocked nitromethane below 12 GPa.

Raman spectra of single cell from gastrointestinal cancer patients

AIM: To explore the difference between cancer cells and normal cells, we investigated the Raman spectra of singlecells from gastrointestinal cancer patients. METHODS: All samples were obtained from 30 diagnosed as gastrointestinal cancer patients. The flesh tumor specimen is located in the center of tumor tissue, while the normal ones were 5 cm away from the outside tumor section. The imprint was put under the microscope and a single cell was chosen for Raman measurement. All spectra were collected at confocal Raman micro-spectroscopy (British Renishaw) with NIR 780 nm laser.RESULTS: We measured the Raman spectra of several cells from gastrointestinal cancer patients. The result shows that there exists the strong line at 1 002/cm with less half-width assigned to the phenylalanine in several cells. The Raman lines of white cell were lower and less, while those of red cell were not only higher in intensity and more abundant, but also had a parti cular C-N breathing stretching band of pyrrole ring at 1 620-1 540/cm. The line at 1 084/cm assigned to phosphate backbone of DNA became obviously weaker in cancer cell. The Raman spectra of stomach cancer cells were similar to those of normal cells, but the Raman intensity of cancer cells was much lower than that of normal cells, and even some lines disappear. The lines of enteric cancer cells became weaker than spectra above and many lines disappeared, and the cancer cells in different position had different fluorescence intensity.CONCLUSION: The Raman spectra of several cells from cancer patients show that the structural changes of cancer cells happen and many bonds rupture so that the biological function of cells are lost. The results indicate that Raman spectra can offer the experiment basis for the cancer diagnosis and treatment.

RAMAN SPECTRAL STUDY ON ISOPOLYTUNGSTATES IN AQUEOUS SOLUTION

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RAMAN SPECTRA OF SODIUM ALUMINATE SOLUTIONS WITH HIGH-CAUSTIC RATIO AND HIGH CONCENTRATION

The constitution of high-caustic ratio and highly concentrated sodium aluminate solutions has been investigated by Raman spectra method.By comparison with the Raman spectra of crystalline solids of Ca_3[Al(OH)_6]_2 and Ba_2[Al_2(OH)_(10)],it can be concluded that AI(OH)_6^(3-)ion and perhaps its polymers may be formed in these solutions.

Depth profile study on Raman spectra of high-energy-electron-irradiated hydrogenated amorphous silicon films

According to the different penetration depths for the incident lights of 472 nm and 532 nm in hydrogenated amorphous silicon (a-Si:H) thin films, the depth profile study on Raman spectra of a-Si:H films was carried out. The network ordering evolution in the near surface and interior region of the unirradiated and irradiated a-Si:H films was investigated. The results show that there is a structural improvement in the shortand intermediate-range order towards the surface of the unirradiated a-Si:H films. The amorphous silicon network in the near and interior region becomes more disordered on the shortand intermediate-range scales after being irradiated with high energy electrons. However, the surface of the irradiated films becomes more disordered in comparison with their interior region, indicating that the created defects caused by electron irradiation are concentrated in the near surface of the irradiated films. Annealing eliminates the irradiation effects on a-Si:H thin films and the structural order of the irradiated films is similar to that of the unirradiated ones after being annealed. There exists a structural improvement in the shortand intermediate-range order towards the surface of the irradiated a-Si:H films after being annealed.