Effect of metal fluorides on chromium ions doped bismuth borate glasses for optical applications

Fluoride based glasses with composition CaF_2-ZnF_2-Bi_2 O_3-B_2 O_3 doped with chromium ions have been investigated using physical, optical, electron paramagnetic resonance(EPR), Fourier-transform infrared spectroscopy(FTIR), and Raman studies. The amorphous nature of samples was confirmed from x-ray diffraction spectra. The density is evaluated from the Archimedes principle and the values of optical band gap and Urbach energy values were evaluated from the optical absorption spectra. Thus, molar volume, refractive index, etc., were also evaluated. The observed decrease in density and the optical band gap with CaF2 is explained using the crystalline density of metal fluorides and the ionicity of fluorine ions,respectively. The three peaks near 450 nm, 606 nm, and 720 nm, which are shown in the absorption spectra, are accredited to ~4 A)(2 g) → ~4 T_(1 g), ~4 A_(2 g)→ ~4 T_(2 g), ~4 A_(2 g)→~2 E transitions, respectively. Resonance signals at g≈ 4.82 and g≈ 1.99 were observed in EPR spectra which are assigned. FTIR and Raman analysis were carried out to examine the impact of metal fluorides on the structure of bismuth borate glasses.     

Correlation effects on the energy spectra of quantum dot electrons with harmonic model interactions

The low lying excitation energy spectra of two, three and five quantum dot electrons with harmonic model interactions in a large magnetic field are calculated by the Hartree Fock(HF) methods. Correlation effects on the energy level structures are investigated by comparing the HF results with the exact ones. It is found that the pure collective excitations(center of mass mode quanta) existing in the exact energy spectra do not appear in the HF energy spectra. The degeneracies of energy levels are also re...     

Optical spectra and local structure of Eu3+ ions doped in Nb2O5-La2O3-B2O3-BaO glasses

The xNb2O5-(15-x)La2O3-40B2O3-45BaO (x = 5, 7.5, 12.5 mol%) glasses doped with Eu3+ ions in 1mol% are fabricated by the melting method. The Fourier transform infrared (FTIR) spectra, phonon sideband spectra, emission and excitation spectra of the glasses are measured. The crystal field parameter and coordination number of Eu3+ ions in the glasses are obtained according to the splitting of their 5D0 - 7F1levels. The intensity parameters Ω2 and Ω4 of Eu3+ ions for optical transition are calculated from their emission spectra in terms of reduced matrix U(t) (λ= 2,4,6) character for optical transitions. The results indicate that the intensity parameters Ω2 and Ω4 increase with the increase of Nb2O5 content, suggesting that the symmetry becomes lower, the band of Eu and O atoms becomes stronger and the covalence increases with the increase of Nb2O5 content.     

Total electron yield mode for XANES measurements in the energy region of 2.1——6.0 keV

The total electron yield (TEY) mode has been developed successfully for XANES measurements at Beamline 4B7A of BSRF (Beijing Synchrotron Radiation Facility). Its performance was studied by measuring sulphur K-edge XANES of three CdS samples (mixed with graphite powder as an electric conductor) with different concentration: 75%, 50% and 25%. The data are collected in TEY mode and fluorescence yield (FY) mode respectively for comparison. The results demonstrate that the TEY spectra of three samples agree well with each other after the background is subtracted and normalized. The measured XANES spectra by TEY mode without bias and with 100V bias are almost identical to one another, but the signal-to-noise ratio of spectra measured without bias is better than that with 100V bias. The consistency of the self-absorption corrected FY spectra and TEY spectra are within 10% for the three samples.     

PLE spectra analysis of the sub-structure in the absorption spectra of CdSeS quantum dots

The semiconductor CdSeS quantum dots (QDs) embedded in glass are analysed by means of absorption spectra, photoluminescence (PL) spectra and photoluminescence excitation (PLE) spectra. The peaks of absorption spectra shift to lower energies with the size of QD increasing, which obviously shows a quantum-size effect. Using the PLE spectra, the physical origin of the lowest absorption peak is analysed. In PLE spectra, the lowest absorption peak can be deconvoluted into two peaks that stem from the transitions of 1S_3/2--1S_e and 2S_3/2--1S_e respectively. The measured energy difference between the two peaks is found to decrease with the size of QD increasing, which agrees well with the theoretical calculation for the two transitions. The luminescence peak of defect states is also analysed by PLE spectra. Two transitions are present in the PLE, which indicates that the transitions of 1S_3/2--1S_e and 2S_3/2--1S_e are responsible for the defect states luminescence.     

Rapidity dependence of hadron PT spectra in central Au+Au collisions at = 200 GeV

The transverse momentum spectra for identified hadrons at different rapidities in central Au+Au collisions at = 200 GeV are studied in a quark combination model. The results for PT spectra of π±,K±, p(p-) and for the p/π ratios in a broader PT range at midrapidity agree well with the data. The transverse momentum spectra of pions, protons and antiprotons at various rapidities y 1, η= 2.2 and y≈3.2 are calculated and compared with the data.     

Structural deformation of nitro group of nitromethane molecule in liquid phase in an intense femtosecond laser field

The structural deformation of NO_2 group induced by an intense femtosecond laser field of liquid nitromethane(NM)molecule is detected by time-and frequency-resolved coherent anti-Stokes Raman spectroscopy(CARS) technique with the intense pump laser. Here, we present the mechanism of molecular alignment and deformation. The CARS spectra and its FFT spectra of liquid NM show that the NO_2 torsional mode couples with the CN symmetric stretching mode and that the NO_2 group undergoes ultrafast structural deformation with a relaxation time of 195 fs. The frequency of the NO_2 torsional mode in liquid NM(50.8±0.3 cm~(-1)) at room temperature is found. Our results prove the structural deformation of two groups in liquid NM molecule occur simultaneously in the intense laser field.     

Quantum Chemical Vibrational Study,FTIR and FT-Raman Spectra of 1,3-Diphenyl Propenone

The Fourier Transform Infrared (FTIR) and Fourier transform Raman (FT-Raman) spectra of 1,3-Diphenyl Propenone were recorded in the regions 4 000～400 and 4 000～100 cm-1, respectively, in the solid phase. Molecular electronic energy, geometrical structure, harmonic vibrational spectra was computed at the DFT/ 6-31G(d,p) and three parameter hybrid functional Lee-Yang-Parr/6-31G(d,p) levels of theory. The vibrational studies were interpreted in terms of potential energy distribution (PED). The results were compared with experimental values with the help of scaling procedures. Most of the modes have wave numbers in the expected range and are in good agreement with computed values and also the molecular properties of Mulliken population analysis have been calculated. Besides, thermodynamic properties were performed.     

Prompt fission neutron spectra of n+235U above the (n,nf) fission threshold

Calculations of prompt fission neutron spectra (PFNS) from the ²³⁵U(n, f) reaction were performed with a semi-empirical method for E_n=7.0 and 14.7 MeV neutron energies. The total PFNS were obtained as a superposition of (n,xnf) pre-fission neutron spectra and post-fission spectra of neutrons which were evaporated from fission fragments, and these two kinds of spectra were taken as an expression of the evaporation spectrum. The contributions of (n,xnf) fission neutron spectra on the calculated PFNS were discussed. The results show that emission of one or two neutrons in the (n,nf) or (n,2nf) reactions influences the PFNS shape, and the neutron spectra of the (n,xnf) fission-channel are soft compared with the neutron spectra of the (n,f) fission channel. In addition, analysis of the multiple-chance fission component showed that second-chance fission dominates the PFNS with an incident neutron energy of 14.7 MeV whereas first-chance fission dominates the 7 MeV case.     

Second-order interference of two independent photons with different spectra

The second-order interference of two independent photons with different spectra in a Shih–Alley/Hong–Ou–Mandel interferometer is studied in Feynman's path integral theory. There is a second-order interference pattern for photons with different spectra if the photons are indistinguishable for the employed detection system. The conditions to observe the second-order temporal beating with photons of different spectra are analyzed. The influence of the response time of the detection system on the observed second-order interference pattern is also discussed. It is a direct result of that measurement in quantum mechanics is dependent on the employed measuring apparatus. The results are helpful to understand the physics of two-photon interference in different schemes.     

Comparison of intrinsic zero-energy loss and Shirley-type background corrected profiles of XPS spectra for quantitative surface analysis: Study of Cr, Mn and Fe oxides

The intrinsic zero-energy loss profiles of transition metal 2p and 3p XPS spectra for Cr, Mn, and Fe oxides are obtained by spectral deconvolution and compared with Shirley-type background corrected profiles. The metal core level spectra are deconvoluted by O 1s spectra as the response function of each oxide. As the O 1s spectra include intrinsic and extrinsic energy loss parts, the background corrected core level spectra are zero-energy loss spectra. The good agreement of the deconvoluted spectra with the reported spectra obtained by the many body effect theory indicates that the background subtraction method is accurate. A comparison of the deconvoluted with the background corrected spectra of the Shirely-type subtraction reveals that almost all the spectra coincide with each other except for Fe 3p with -Fe₂O₃. The good coincidence of the Shirley-type corrected spectra with the deconvoluted and calculated spectra indicates that Shirley-type background correction can be used for daily quantitative surface analysis.     

S-构型转化对卵白蛋白微观结构的影响

采用圆二色谱(CD)、X射线衍射(XRD)、ANS荧光探针和紫外光谱(UV)研究了S-构型转化对卵白蛋白微观结构的影响.结果显示,不同诱导时间处理的卵白蛋白二级结构的α-螺旋,β-折叠,β-转角和无规卷曲之间相互转化,α-螺旋略有减少,β-折叠相应增加,分子有序性提高;S-构型转化后卵白蛋白晶体结构增加,72 h处理后...     

TDLAS分析仪谱图微缓形变的复原算法

为了减小谱图的微缓形变对TDLAS气体分析仪精度的影响,提出一种传递复原方案.该方案通过比对校验气体的出厂校准谱图和现场测量谱图,得到其形变系数;由于校验气体与过程气体间拥有相同的形变机制,根据形变的传递性可将过程气体的实时谱图也复原到校准状态,从而维持分析仪的保真度.解决了动态过程气体谱图形变的复原问题,不需调节光学和电子系统硬件参数,通过信号滤波、特征提取、形变系数计算,使用拉格朗日插值公式或Sinc函数插值法复原.在仿真实验中,传递复原的谱图与校准谱图的相似度达到99.999%.实验采集不同程度形变的CO_2气体谱图,采用拉格朗日插值复原算法的复原谱图与校准谱图的相似度达到99.9%.     

微分谱结合独立成分分析对三维荧光重叠光谱的解析

多组分三维荧光重叠光谱是三维荧光光谱的数据解析中的难点之一。本文基于二维微分谱的计算原理, 充分利用三维荧光光谱具有激发光谱和发射光谱的特点, 获得了三维荧光光谱展开后的激发微分谱和发射微分谱. 之后利用独立成分分析对激发光谱或发射光谱的多组分混合微分谱分别进行解析, 得到了单一组分的激发微分谱和发射微分谱。其中三次样条插值有效的弥补了实测激发波长数据点少的缺点, 而粗糙惩罚平滑技术的引入则很大程度上减少了发射光谱的噪声,为微分谱的计算提供了有利的条件。单一组分的标准谱与解析谱的相似性系数的计算表明, 利用独立成分分析对微分谱进行解析更有利于多组分混合三维荧光光谱所含成分的识别。     

近红外拉曼光谱快速检测地榆

采用先进的共焦显微拉曼光谱仪,测试了地榆的拉曼光谱,绘出地榆拉曼一阶导数谱。地榆拉曼光谱中,在155、195、902、1466、1476cm-1等处出现明显的特征峰。地榆拉曼谱的一阶导数谱,在152,192,900,157,197,905cm-1等处出现明显特征峰。分析地榆拉曼光谱,确认主要归属与已有的地榆化学成分研究结果相符。地榆拉曼光谱及其一阶导数谱可作为地榆快速准确检测的依据。     

伴随粒子法γ能谱本底测量技术

为了解决伴随粒子法瞬发能谱实验中随机本底的影响,通过实验研究了标记中子和非标记中子与物质作用产生的瞬发信号和随机本底信号。对不同情况随机本底谱测量进行了分析,提出了小尺度样品和大尺度样品本底测量方式。研究表明:对小尺度样品,可以通过去掉样品,选择与有样品测量的谱相同的时间窗进行本底测量;对于大尺度样品,可以通过在随机本底范围选取时间窗进行本底测量。     

基于小波包变换和数学形态学结合的光谱去噪方法研究

对反射光谱数据进行去噪是提高光谱信息准确度的前提。传统时域平滑和频域去噪方法存在诸多缺点,本文首次将广义形态滤波方法用于可见近红外光谱的去噪处理,并提出基于小波包变换和数学形态学结合的光谱去噪方法。使用USGS光谱库中的植被光谱进行实验,采用信噪比(SNR)、均方误差根(RMSE)、波形相似度(NCC)和平滑度(SR)四个指标来评估去噪效果。结果表明,小波包最佳基阈值法和广义形态滤波法都能较好地保持波形和平滑度,广义形态滤波法能较好地消除幅值较大的随机噪声,但其对连续随机噪声中幅值较小的噪声成分不能有效消除; 而小波包最佳基阈值法不能有效消除幅值较大的噪声成分; 二者结合的方法组合了这两者的优点,使得幅值较大、较小的噪声成分都能较好地消除,同时还提高了相似度和平滑度指标,充分表明小波包最佳基阈值与广义形态滤波结合的方法是一种更好的可见光近红外光谱去噪方法。     

Anomalous infrared and visible light absorption and local structure of Ag–Au core/shell nanoparticles

We measured infrared and visible light absorption spectra and EXAFS for Ag–Au core/shell particles. The shell thickness and core diameter can be evaluated from the EXAFS results, which are almost consistent with those obtained using TEM. The influence of a thinner shell only slightly appeared in the visible absorption spectra, whereas the influence appeared strongly in the infrared absorption spectra. The spectra of the material in the vicinity of the particle surface appear in the infrared spectra. On the other hand, the spectra of the rather more internal material are observed in the visible spectra. It is thought that the influence of the core metal is different in the visible spectra from the infrared spectra. By considering the penetration depth, this phenomenon can be explained.     

乳腺组织的拉曼光谱线性模型研究

本研究甄选10个代表乳腺组织拉曼活性成分的基谱,在国内首次构建一种乳腺组织拉曼谱的线性回归模型。用2 000多个正常和非正常乳腺组织拉曼谱对该模型进行统计检验,模型显著性F检验的置信度全部为1,多元决定系数的平均值为0.95,表明线性模型假设成立、拟合效果良好。10个基谱代表脂肪、细胞质、细胞间质、DNA、血液、β-胡萝卜素、胆固醇等的拉曼谱,基谱的归一化拟合系数间接反映出这些成分的相对含量。用该模型拟合正常和肿瘤乳腺组织的拉曼宏观谱,病变前后细胞质和DNA的拟合系数增大、脂肪拟合系数减小,这反映出它们相对含量的增减,与已知的病理学结果一致。该研究有助于理解乳腺肿瘤组织的生化变化,并可能为分析该变化提供了有效手段。     

双光谱区间遗传算法及其在模型转移中的应用

在近红外光谱分析中，将近红外光谱和浓度信息建立统计模型，通过光谱代入模型即可预测未知样本浓度。但是，检测条件的变化会导致光谱的改变，进而导致原有的模型不能准确预测光谱改变后的样本。对此，模型转移可以通过校正新测量的光谱（从光谱），使得从光谱能够被原有光谱（主光谱）建立的模型准确预测。模型转移可以使用全光谱进行校正，但是全光谱中往往包括噪声、背景等干扰信息，这些干扰会增加预测误差。故可以使用变量选择方法找出光谱中有化学意义的信息来模型转移。但是一般的变量选择算法只选择主光谱的区间，从光谱使用主光谱相同的波长区间模型转移。但是在实际工作中，主光谱和从光谱有化学意义的区间往往不一致，主从光谱使用同一区间模型转移会增加误差；此外，有时二者原光谱的波长范围并不一致，从主光谱选出的区间不能用于从光谱的校正。对此，提出了基于双光谱区间遗传算法（GA-IDS），同时选择主光谱和从光谱有化学意义的区间，进而实现模型转移。GA-IDS算法步骤包括，①随机产生种群；②分析种群中每条染色体，删去错误染色体；③根据每条染色体，找出其相应的主光谱和从光谱波段组合，并计算其模型转移后的验证均方根误差(RMSEV)；④按照概率，执行选择、交叉、变异操作。在一次迭代结束之后，返回到步骤②，重新执行纠错、计算RMSEV、选择、交叉、变异。达到停止迭代的要求后，将最低的RMSEV值所对应的染色体保存下来作为最优染色体，其所对应的主从光谱区间作为最优区间。用玉米、小麦两套数据测试了该算法，结果显示，与全光谱相比，GA-IDS选择的主从光谱区间可以显著地降低误差；与向后迭代区间选择法（IIBS）相比，在小样本情况下，GA-IDS的误差显著地小于IIBS方法。