噻菌灵农药的表面增强拉曼光谱分析

利用表面增强拉曼光谱技术(SERS)分析噻菌灵农药的拉曼特征峰。采用微波法制备银溶胶表面增强基底,利用激光显微共焦拉曼光谱仪分别采集514.5和785nm激发波长下的噻菌灵农药拉曼光谱,解析不同激发波长下的拉曼特征峰并进行比较。结果表明:不同激发波长下噻菌灵的拉曼峰强度和拉曼频移差异较大,514.5nm激发波长下的782和1 012cm-1最强,是C—H变形振动较强特征峰,而785nm激发波长下的1 284,1 450和1 592cm-1最强,是环振动和CN伸缩振动较强特征峰。对比分析各个激发波长下噻菌灵的SERS谱图,找到了噻菌灵农药的5个较强特征拉曼峰:782,1 012,1 284,1 450和1 592cm-1。这些特征峰可作为食品及农产品中噻菌灵农药残留定性定量判别的依据。     

共焦显微拉曼光谱技术在墨迹鉴定方面的应用

利用共焦显微拉曼光谱技术,用可见514.5nm和紫外325nm激光器作激发光源,分别测试了不同品牌的黑色圆珠笔,蓝色圆珠笔和黑色签字笔墨迹的拉曼谱图。在可见514.5nm激光器的激发下,黑色和蓝色圆珠笔墨迹都呈现了丰富的拉曼特征峰而黑色签字笔仅出现了碳峰的信号;此时改换325nm激光器来激发,发现黑色签字笔墨迹出现了清晰的拉曼特征谱峰。通过实验数据对比发现:同一类型且不同品牌笔的墨迹拉曼特征谱峰也存在一定的差异,同一种品牌墨迹的拉曼峰都保持了相对的稳定性。实验结果将为鉴定签字笔和圆珠笔油墨种类提供了法庭科学依据。它的最大优点就在于对样品的无损性,其次还有快速、无需对样品预处理和测试方法简单等。     

CdSe量子点拉曼谱的共振效应研究

本文介绍了用共振拉曼光谱研究CdSe量子点材料的结果,认为拉曼峰是ZnSe和量子点界面模的叠加。指出当激发光能量逐渐离开ZnSe带隙时,共振减弱,ZnSe峰不再占主导,界面模的拉曼峰出现移动及变宽。     

激发光强度对多孔硅拉曼光谱的影响①

报道了经较强激发光辐照后的多孔硅呈现出的独特拉曼光谱性质,其一阶拉曼峰随着激发光功率的不同而变化。当激发光功率增大时,其峰位逐渐红移,同时峰的宽度变大,这种变化是可逆的。我们讨论了产生该现象可能机制。     

缺陷单层和双层石墨烯的拉曼光谱及其激发光能量色散关系

拉曼光谱作为一种无破坏性、快速且敏锐的测试技术已经成 为表征石墨烯样品和研究其缺陷的最重要的实验手段之一. 本论文用离子注入在单层和双层石墨烯中产生缺陷, 并利用拉曼光谱研究了存在缺陷时单层和双层石墨烯的一阶和二阶拉曼模, 单层石墨烯的D模为双峰结构, 而双层石墨烯的D模具有四峰结构. 同时, 利用四条激光线系统地研究了本征和缺陷单层和双层石墨烯的拉曼峰频率的激发光能量依赖关系, 并基于石墨材料的双共振拉曼散射机理指认了离子注入后样品各拉曼峰的物理根源. 关键词： 石墨烯 缺陷 拉曼光谱 能量色散关系     

咔唑分子拉曼激发虚态的相关研究

根据键极化率与拉曼峰强之间的关系,得到咔唑分子拉曼激发虚态随时间演化的键极化率. 将得到的键极化率的末态与用密度泛函理论得到的基态键电荷密度进行了对比,讨论并分析了拉曼激发虚态键极化率随时间弛豫的特征. 研究表明:咔唑分子在拉曼激发初态时,电子由两个骨架六元环向连通两六元环的连通键上流动,而并非向外围的C–H键上流动. 拉曼激发末态键极化率分布趋势与基态键电荷密度分布很相似,说明激发的电子又流回到分子骨架,即弛豫到基态. 通过对拉曼激发虚态键极化率弛豫过程特征时间的研究,发现连通两六元环的C–C键以及靠近连通键的C–C键的键极化率的弛豫时间较其他键的极化率弛豫时间都长,进一步说明了拉曼激发虚态电子弛豫特征. 这些结果反映了咔唑这类具有连通键的多元环分子在拉曼激发虚态所具有的特征与性质,这对拉曼激发虚态的研究有重要意义. 关键词： 拉曼峰强 键极化率 拉曼激发虚态     

基于微波法制备纳米银胶的三种病菌的SERS光谱初步研究

使用激发光为785nm的便携式拉曼光谱仪分别对赤星病菌、谷镰刀病菌和香蕉炭疽悬浮液进行了普通拉曼光谱和表面增强拉曼散射(SERS)光谱检测。实验结果显示,微波法制备的纳米银胶对三种植物病菌均具有较好的增强效果,同时获得了三种病菌信噪比较好的SERS光谱。从整体上看,三种菌谱峰峰强分布具有一定的相似性,如在481cm-1处均为最强谱峰,500～1 000cm-1谱峰较弱和1 000～1 600cm-1谱峰较强。但三者在谱峰的分布和峰形上仍有明显不同,因此通过比较三种病菌的不同SERS谱峰可对其进行快速区分和鉴别。     

通过拉曼光谱研究粉煤灰空心微珠的结构特征和光谱特性

采用激光拉曼方法,对粉煤灰空心微珠的结构特征进行了研究,得到空心微珠不同聚焦层面、环境相对湿度和激光激发功率等条件下的拉曼光谱。结果表明:粉煤灰空心微珠的空心结构是共振拉曼光谱形成的前提条件,环境相对湿度和激光激发功率对共振拉曼光谱的形成没有影响。由于粉煤灰空心微珠内部孔径和壁厚的差别,形成了不同峰间距的共振拉曼光谱。通过共振拉曼光谱的峰间距来筛选用于制备吸波材料的粉煤灰空心微珠,对于提高吸波材料的性能有很大的帮助。     

手性分子反-2,3-环氧丁烷的旋光拉曼光谱研究

本文从拉曼峰强出发,求得了反-2,3-环氧丁烷分子的拉曼键极化率,明确了拉曼激发下电荷的分布的信息.还从旋光拉曼(Raman optical activity,ROA)谱的峰强,求取了该分子的旋光拉曼键极化率.由分子手性中心的C-H产生的偶极矩与拉曼激发过程中,电荷流动产生的跃迁磁偶极矩的耦合,来理解旋光拉曼活性产生的机理.分析表明,旋光拉曼活性分子手性中心的C-H键两侧的旋光拉曼极化率符号相反,显示着手性分子局域的不对称性.还得到了对称和反对称坐标的键极化率和旋光拉曼极化率,并且从对称性的角度,即C2群的不可约表示,讨论了这些极化率的内涵.     

CVD金刚石膜中1145cm~(-1)拉曼峰的研究

用拉曼光谱手段对CVD方法生长的金刚石膜,特别是其中最有争议的1145cm-1附近的拉曼峰进行了研究。用不同波长激光激发得到此峰的拉曼谱与量子尺寸选择效应所预期规律的相反,反驳了将1145cm-1附近的拉曼峰指认为纳米晶金刚石本征峰的说法。而通过对不同样品的比较,从侧面支持了将它归结为杂质,即反式聚乙炔的指认。更进一步通过分析不同尺寸的样品中杂质峰的相对强度,提出了这个峰的强度或许可以作为金刚石晶粒尺寸判据的建议。     

Modified phonon confinement model for size dependent Raman shift and linewidth of silicon nanocrystals

A modified phonon confinement model considering the size distribution, an improved phonon dispersion curve and a confinement function is developed for the calculation of size dependent Raman spectra of the silicon (Si) nanocrystals. The model is capable of simultaneous calculations of the Raman shift, intensity and linewidth. The calculated size dependent redshift and linewidth of Raman spectra are in good agreement with the available experimental data in literature and better than previously reported theoretical results. The rapid rise in the redshift and linewidth for relatively smaller Si nanocrystals are well reproduced. The asymmetric behavior of Raman spectra is also obtained from the present model.     

用拉曼散射光谱估算纳米Ge晶粒平均尺寸

用射频共溅射技术和真空退火方法制备了埋入ＳｉＯ２基底中的纳米Ｇｅ复合膜（ｎｃ－Ｇｅ／ＳｉＯ２）测量了不同温度退火后该复合膜的拉曼散射光谱，其结果与晶体Ｇｅ的拉曼谱相比，纳米Ｇｅ的拉曼峰红移峰形变宽，用拉曼谱的参数计算了纳米Ｇｅ晶粒的平均尺寸，所得结果与声子限域理论模型符合。     

Raman properties embeddedof GaSb nanoparticlesin SiO2 films

The Raman shifts of nanocrystalline GaSb excited by an Ar^ ion laser at wavelengths 514.5, 496.5, 488.0, 476.5,and 457.9nm are studied by an SPEX-1403 laser Raman spectrometer respectively, and they are explained by phonon confinement, tensile stress, resonant Raman scattering and quantum size effects. The Stokes and anti-Stokes Raman spectra of GaSb nanocrystals strongly support the Raman feature of GaSb nanocrystals. The calculated optical spectra compare well with experimental data on Raman scattering GaSb nanocrystals.     

Estimation of spectra sample size for characterizing single cells using micro‐Raman spectroscopy

Single‐cell micro‐Raman spectroscopy has the potential to become a powerful, new cytometric approach for discriminating between cell types and identifying subpopulations of cells based on differences in the intrinsic, molecular content of the cells. Despite the considerable progress in demonstrating many biomedical applications of single‐cell Raman spectroscopy, an unresolved issue with this method is the inconsistent manner in which the technique has been applied experimentally to acquire spectra from a cell, which can potentially lead to irreproducible and inconsistent results from study to study. Specifically, the problem pertains to the validity of using micro‐Raman spectroscopy to sample an arbitrary fraction of the cell volume and to claim that the resulting spectrum represents the entire cell volume. In this study, we investigate the effect of sample size (i.e. the number of Raman spectra acquired from distinct locations in a cell) on the ability to generate a Raman spectrum that accurately describes the total molecular content of the cell. Furthermore, we demonstrate that a minimum sample size of Raman spectra acquired from a cell can be used in place of a full hyperspectral Raman image to achieve the same degree of discrimination between different cell populations. Lymphocytes exposed to the chemotherapy drug, doxorubicin, at different concentrations and exposure times are used as a model biological system in this study. This work demonstrates the importance of adequate spectral sampling and presents an approach for determining the minimum sample size needed to reproduce a Raman spectrum of a whole cell, which are expected to impact future single‐cell Raman spectroscopy studies. Copyright © 2015 John Wiley & Sons, Ltd.     

利用密度泛函理论研究六种多环芳烃的分子结构以及拉曼光谱

利用DFT理论B3LYP/6-31+G(d, p)方法对六种PAHs分子进行理论计算, 可以得到六种多环芳烃分子的分子构型信息, 其中包括具体的键长、键角以及整个分子的长宽信息, 从而为我们能够更加深入地理解稠环芳烃的大小与环糊精内腔的尺寸匹配效应对SERS增强效果的影响提供了理论依据; 还利用Gaussview对这些分子的拉曼光谱给出具体的峰位, 并对计算出的六种多环芳烃的拉曼光谱进行主要峰位的指认。通过与实验测得拉曼光谱的对应关系, 从而对实验所得的拉曼光谱在理论上进行了有力的补充。     

纳米TiO_2薄膜的拉曼光谱

本文测量了纳米TiO2 薄膜的Raman散射谱 ,并用B1g模计算了不同厚度的纳米TiO2薄膜的粒度。结果表明 ,随着膜厚的增加 ,粒度也在增加 ,膜厚达到一定程度后 ,粒度的增加量减少     

Raman scattering of light in silicon nanostructures: First-and second-order spectra

First-and second-order Raman scattering spectra in Si nanocrystals have been studied. The shift to lower frequencies and the substantial broadening of first-order Raman scattering lines observed to occur with decreasing nanoparticle size were established to correlate with those in second-order spectra. It is shown that the experimentally observed shifts of peaks and their broadening cannot be predicted based only on the phenomenological model of strong phonon wave function localization. The anharmonic effect originating from the heating of the nanoparticle surface by laser radiation should also be included. Proper fitting of experimental data revealed that the anharmonic constants depend strongly on nanoparticle size. The shape and spectral positions of maxima in second-order Raman scattering spectra have been theoretically described.     

Integrated spectral and spatial information extraction in Raman spectroscopy

Raman spectroscopy has been widely used to analyze various substances quantitatively. Conventional studies are primarily focused on the spectral characteristics of Raman scattering. The spatial distribution is always ignored, which can be used to observe the physical properties, such as the particle size. In this article, the spatial information has been extracted from the Raman spectra of barium nitrate, demonstrating that the evident spatial width broadening varied with the particle size. The numerical result shows that the spatial width has a better linear correlation with the particle size, while the Raman intensity has a poor linear correlation. The integrated spectral and spatial information extracted in Raman spectroscopy has a potential application in the quantitative analysis of physical properties.     

Phonon localization in Ge nanoislands and its manifestation in Raman spectra

Multilayer structures with germanium nanoislands that are formed on the silicon (111) surface upon submonolayer deposition by molecular-beam epitaxy have been investigated using Raman spectroscopy. To interpret the experimental Raman spectra, numerical calculations of the spectra have been performed for nanoislands containing from several to several hundred germanium atoms. The calculations demonstrate that the in-plane sizes of nanoislands (with sizes less than 2–3 nm) substantially affect the frequencies of phonons localized in these nanoislands. The experimental Raman spectra confirm the occurrence of the quantum size effect.     

Comparative analysis of Raman spectra of PbS macro- and nanocrystals

A comparative analysis of the Raman spectra of bulk PbS and PbS nanocrystals with average diameters of 6.6 and 3.8 nm has been performed. It is shown that the bands due to the LO phonons at the Γ point of the Brillouin zone dominate in the first- and second-order Raman spectra of the nanocrystals. Based on the analysis of the relative band intensities for the first- and second-order spectra a qualitative conclusion is drawn: the electron-LO-phonon interaction in PbS nanocrystals increases with a decrease in their size.