Multispectrum fitting of line parameters for C2H2 in the 3.8-μm spectral region

Using FT spectra (Bruker IFS 120, unapodized FWHM resolution ≈ 0.001 cm⁻¹) of acetylene ¹²C₂H₂, absolute positions and intensities have been measured for about 250 lines between 2600 and 2800 cm⁻¹ in the and cold bands, and in the and hot bands. These measurements improve the accuracy of wavenumbers previously available and lead to individual line intensities for the first time in this spectral region. A multispectrum fitting procedure has been used to retrieve line parameters from five experimental spectra recorded at different pressures. The frequencies of the ν₃ band of ¹²C¹⁶O₂ allowed to perform an absolute wavenumber calibration. The accuracy of the amount of ¹²C₂H₂ in the sample has been checked using the cold band around 2100 cm⁻¹, and has been estimated to be around ±2%. The average absolute accuracy of the line parameters obtained in this work has then been estimated to be ±0.0002 cm⁻¹ for line positions, and ±5% for line intensities. For each studied band, the vibrational transition dipole moment squared value has been determined, as also empirical Herman-Wallis coefficients. A complete line list containing positions and intensities for the five strongest bands around 3.8 μm has been set up for atmospheric applications.     

H2O line strengths revisited: ν2 and 2ν2-ν2 at 6 μm

The necessity to revisit water spectroscopy at 6 μm was prompted by recent work indicating that some prior measurements of H₂¹⁶O line strengths (ranging through seven orders of magnitude) had larger than expected systematic errors for the stronger transitions. To investigate this, linestrengths of stronger transitions were re-measured (with 14 new H₂O spectra recorded with a Bruker 125 HR Fourier transform spectrometer at the Jet Propulsion Laboratory) and combined with re-analyzed prior results (obtained at higher optical densities from 32 spectra recorded with the FTS at Kitt Peak). Systematic differences for some of the older data sets were identified and corrected. In this paper, an internally-consistent sampling of 1243 selected line strengths are reported for (0 1 0)-(0 0 0) and (0 2 0)-(0 1 0) transitions between 783 and 2378 cm⁻¹. To confirm experimental precisions, observed and calculated line strengths are compared.     

Temperature-frequency dependence and mechanism of dielectric properties for γ-Y2Si2O7

This paper reports that single-phase γ-Y2Si2O7 is prepared via a sufficient blending and cold-pressed sintering technique from Y2O3 powder and SiO2 nanopowder. It studies the dielectric properties of γ-Y2Si2O7 as a function of the temperature and frequency. The γ-Y2Si2O7 exhibits low dielectric loss and non-Debye relaxation behaviour from 25 to 1400℃ in the range of 7.3-18 GHz. The mechanism for polarization relaxation of the as-prepared γ-Y2Si2O7 differing from that of SiO 2 is explained. Such particular dielectric properties could potentially make specific attraction for extensive practical applications.     

Measurement of absolute line intensities in the ν5-ν4 band of C2H2 using SOLEIL synchrotron far infrared AILES beamline

Absolute intensities of about 120 lines of the ¹²C₂H₂ molecule are reported for the ν₄-ν₅ band between 65 and 192 cm^-1, with an average accuracy of 5%. Vibrational transition dipole moment squared values and empirical Herman-Wallis coefficients are obtained allowing modelling the rotational dependence of the transition dipole moment squared. Special care is taken to accurately determine an apparatus function for the Bruker IFS 125-HR coupled to the synchrotron SOLEIL far infrared AILES beamline in order to minimize its effects on the line parameter retrieval.     

Bi2Pb2V2O10的晶体结构

使用X射线单晶衍射法测定了Bi₂Pb₂V₂O₁₀的结构。该晶体属三斜晶系,空间群为C₁¹-P1,单位晶胞内化学式数Z=1,晶胞参数为:a=7.084(4)?,b=7.278(3)?,c=5.587(3)?,α=111.91(5)°,β=95.01(6)°,γ=108.86(4)°,V=245.70?³,D_x=7.35g/cm³,μ(MoK_α)=678,94cm^-1,F(000)=456。用Patterson函数分析及Forier技术测定了结构,对原子坐标、各向同性及各向异性热参数进行了最小二乘方修正,R=0.079。结构分析表明,Bi₂Pb₂V₂O₁₀的Pb原子与O原子形成八角十二面体,Bi原子与O原子形成六角多面体。两个共棱的Pb—O多面体与两个共棱的Bi—O多面体相连,并沿bc平面无限延伸。讨论了吸收的影响。最后,将Bi₂Pb₂VO₁₀的结构与Pb₂SO₅的结构进行了比较。 关键词：     

Spin polarization effect for Tc2 molecule

Density functional method (DFT) (B3p86) of Gaussian98 has been used to optimize the structure of the Tc_2 molecule. The result shows that the ground state for Tc_2 molecule is an 11-multiple state and its electronic configuration is {}^{11}Σ_g^-, which shows the spin polarization effect of Tc_2 molecule of a transition metal element for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions of higher energy states. So, that the ground state for Tc_2 molecule is an 11-multiple state is indicative of the spin polarization effect of Tc_2 molecule of a transition metal element: that is, there exist 10 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Tc_2 molecule is minimized. It can be concluded that the effect of parallel spin of the Tc_2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell--Sorbie potential functions with the parameters for the ground state {}^{11}Σ_g^- and other states of Tc_2 molecule are derived. Dissociation energy D_e for the ground state of T_{c2} molecule is 2.266eV, equilibrium bond length R_e is 0.2841nm, vibration frequency ω_e is 178.52cm^{-1}. Its force constants f_2, f_3, and f_4 are 0.9200aJ·nm^{-2}, --3.5700aJ·nm^{-3}, 11.2748aJ·nm^{-4} respectively. The other spectroscopic data for the ground state of Tc_2 molecule ω_eχ_e, B_e, α_e are 0.5523cm^{-1}, 0.0426cm^{-1}, 1.6331×10^{-4}cm^{-1} respectively.     

BaO-Li2O-B2O3三元系中BaB2O4-Li2B2O4和BaB2O4-Li2O截面相平衡关系的研究

本文用X射线和差热分析方法对BaO-Li₂O-B₂O₃三元系中的两个截面:BaB₂O₄-Li₂B₂O₄和BaB₂O₄-Li₂O作了研究。在BaB₂O₄-Li₂B₂O₄赝二元系中发现了一个新的化合物4BaB₂O₄·Li₂B₂O₄。化合物在930±3℃由包晶反应形成,并与Li₂B₂O₄形成共晶反应。共晶温度为797±3℃,共晶点组分为79mol％Li₂B₂O₄。在BaB₂O₄-Li₂O截面中也存在化合物4BaB₂O₄·Li₂B₂O₄,其包晶反应温度从930±3℃随Li₂O含量增加下降到908±3℃。在组分60mol％Li₂O处形成另一个新的化合物2BaB₂O₄·3Li₂O。该化合物在630±3℃也是由包晶反应形成,并与Li₂O和Li₂CO₃分别形成共晶反应,共晶温度分别为400±3℃和612±3℃。在BaB₂O₄-Li₂B₂O₄和BaB₂O₄-Li₂O体系中都没有观察到固溶体。用计算机程序分别对化合物4BaB₂O₄·Li₂B₂O₄和2BaB₂O₄·3Li₂O的X射线粉末衍射图案进行了指标化,其结果:4BaB₂O₄·Li₂B₂O₄的空间群为Pmma,a=13.033?,b=14.630?,c=4.247?,每个单胞包含两个化合式单位;2BaB₂O₄·3Li₂O的空间群为Pmmm,a=4.814?,b=9.897?,c=11.523?,每个单胞也含有两个化合式单位。 关键词：     

BaB2O4-K2O和BaB2O4-K2B2O4赝二元系相图的研究

用X射线衍射和差热分析方法研究了BaB₂O₄-K₂O和BaB₂O₄-K₂B₂O₄赝二元系的相平衡关系。BaB₂O₄-K₂B₂O₄属共晶体系,共晶温度为850±3℃,共晶点成分为45mol％K₂O。在Ba 关键词：     

The anisotropy of Gd－Fe exchange interaction for Gd2Fe17 and Gd2Fe17H3

The magnetization curves along the crystal axes for Gd_2Fe_{17} and Gd_2Fe_{17}H_3 were analysed based on the single-ion model. If the Gd－Fe exchange interaction has been taken as isotropic as usual, the fitted values of magneto-crystalline anisotropy of the Fe sublattices in Gd_2Fe_{17} and Gd_2Fe_{17}H_3 would become unreasonably different from those of the corresponding Y or Lu compounds. It was shown that the large difference is caused by the neglect of the anisotropy of the Gd－Fe exchange interaction.     

Design of multifunctionalized γ-Fe2O3@SiO2 core–shell nanoparticles for enzymes immobilization

This article deals with the first covalent grafting of an enzyme on twice functionalized γ-Fe₂O₃@SiO₂ core–shell magnetic nanoparticles. First, amino-PEG functionalized nanoparticles were synthesized in order to comply with non-toxic platforms that would be stable in high concentration and would exhibit chemical groups to allow further coupling with biomolecules. This approach produces a colloidal suspension of covalently grafted enzymes that remains stable for months and mimics the enzyme–substrate interactions in solution. Secondly, nanoparticles synthesis and enzyme coupling process were reported and the catalytic properties of bound enzymes were measured and compared with that of the free one. These new materials appear to be useful tools for enzymatic catalysis research and may be extended to other biomolecules. Furthermore, magnetic properties of these materials open the way to separation, purification, and transport under magnetic field.     

Fabricating GeO2passivation layer by N2O plasma oxidation for Ge NMOSFETs application

In this paper, oxidation of Ge surface by N2O plasma is presented and experimentally demonstrated. Results show that1.0-nm GeO2is achieved after 120-s N2O plasma oxidation at 300?C. The GeO2/Ge interface is atomically smooth. The interface state density of Ge surface after N2O plasma passivation is about ～ 3 × 1011cm-2·eV-1. With GeO2passivation,the hysteresis of metal–oxide–semiconductor(MOS) capacitor with Al2O3serving as gate dielectric is reduced to ～ 50 mV,compared with ～ 130 mV of the untreated one. The Fermi-level at GeO2/Ge interface is unpinned, and the surface potential is effectively modulated by the gate voltage.     

Eu2+掺杂P2O5-BaO-Na2O-K2O与Na2O-TeO2-ZnO系统玻璃的制备与光谱性质

用高温熔融法,把Eu₂O₃掺入到P₂O₅-BaO-Na₂O-K₂O与Na₂O-TeO₂-ZnO系统玻璃中。测定了玻璃的荧光光谱与激发光谱。结果表明,Eu离子在P₂O₅-BaO-Na₂O-K₂O玻璃中呈现出Eu³⁺态。然而在Na₂O-TeO₂-ZnO系统玻璃中,尽管在空气气氛下,大部分的Eu离子在玻璃中以二价的状态存在。从玻璃的结构及化学组分解释了产生Eu²⁺的原因。在磷酸盐玻璃配料中加入适量的硅粉(Si)作还原剂,能有效地把玻璃中的极大部分Eu³⁺还原成Eu²⁺,获得含Eu²⁺的优质透明磷酸盐玻璃。     

Biomolecule-assisted hydrothermal synthesis of Sb2S3 and Bi2S3 nanocrystals and their elevated-temperature oxidation behavior for conversion into α-Sb2O4 and Bi2O3

We have developed a novel biomolecule-assisted hydrothermal method to prepare Sb₂S₃ and Bi₂S₃ nanocrystals with various sizes and shapes, in which cysteine combined with other sulfur source can exert the synergistic effect on products. The samples were characterized XRPD, TEM, HRTEM, FESEM, and PL techniques. First, we prepared a series of Sb₂S₃ and Bi₂S₃ nanocrystals by simply adjusting the composition of sulfur sources under hydrothermal conditions. Then, we studied the elevated-temperature oxidation behavior of these sulfides in air, which can lead to the formation of α-Sb₂O₄ and Bi₂O₃ samples at 600 °C for 3 h. The optical properties of the α-Sb₂O₄ and Bi₂O₃ samples were also discussed.     

Eu2+掺杂CaSi2O2N2荧光粉发光性能

采用固相反应法合成了组成为Ca_1-xEu_xSi₂O₂N₂的Eu²⁺掺杂CaSi₂O₂N₂荧光粉.通过荧光光谱对样品的发光性能进行了研究,发现Eu²⁺掺杂CaSi₂O₂N₂荧光粉发射光谱为宽波段的单峰结构,主要包含绿光和黄光区,发射峰在556~568 nm.从发射光谱的宽带特征来看,CaSi₂O₂N₂:Eu²⁺的发射主要对应着Eu²⁺离子4f⁶5d→4f⁷跃迁.从激发光谱所覆盖的范围还可以看到,样品可以有效的被UV蓝-光激发,这意味着该类荧光粉在白光LED方面有可能得到广泛的应用.另外,样品的发光性能与激发离子的浓度有着很大关系.激发离子浓度增大时,发射光谱会发生明显红移.利用这一性质,可以通过改变Eu²⁺浓度来调节荧光粉的发光范围,从而满足不同场合的需要.同时,Eu²⁺浓度提高,样品发射光谱的强度也会随之增强,在x=0.06时发射强度达到最大值,之后继续增加Eu²⁺浓度,强度不仅没有增加反而降低,即出现浓度猝灭现象.     

The 2ν3 band of CH4 revisited with line mixing: Consequences for spectroscopy and atmospheric retrievals at 1.67 μm

This paper presents a study of absorption in N₂-broadened P and R manifolds of the 2ν₃ band of CH₄ near 6000 cm⁻¹ using high resolution laboratory and atmospheric spectra. This region is of prime importance for the retrieval of methane abundances in the Earth's atmosphere using ground-based or space-borne spectrometers. Recent laboratory investigations have been devoted to the methane spectroscopic parameters in this band, motivated by their previous poor knowledge and their increasing use by remote sensing experiments. In the absence of a better model, previous studies have used Voigt line shapes and thus purposely neglected line mixing (LM). In this paper, we first present direct comparisons between measured laboratory spectra and the results of a model which accounts for LM without adjusting any of the spectroscopic parameters. A good agreement is obtained and the results show that LM does have a significant influence on the shapes of P and R manifolds. Hence, most previously observed discrepancies were not due to improper broadening and shifting coefficients but to the neglect of this effect. This also confirms that widths and shifts derived in recent 2ν₃ band studies neglecting LM are “effective” and lack physical meaning, as suggested in a previous work [17] (Frankenberg et al., 2008). In a second step, the conclusions from the laboratory data are tested using ground-based atmospheric solar absorption spectra. The fit residuals obtained confirm the quality of the proposed model and evidence the impact of line mixing on CH₄ atmospheric spectra. The present results also confirm that laboratory and atmospheric spectra can alternatively be accurately modeled neglecting LM and using ad hoc broadening and shifting parameters. Conclusions of this exercise can be drawn from two perspectives. From the point of view of spectroscopy and understanding of processes, accurate line parameters will not be deduced from fits of laboratory measurements unless line-mixing effects are included in the spectral-shape model. In the meantime, and from the point of view of atmospheric retrievals, neglecting LM with suitable effective line parameters is convenient and accurate (within current retrieval uncertainties). Note that this is only true if this approach is not used for total pressures significantly above 1 atm (e.g. Jupiter).     

Improved rovibrational constants for the ν12 band of C2H3D

The Fourier transform infrared absorption spectrum of the ν₁₂ fundamental band of ethylene-d (C₂H₃D) was recorded at an unapodized resolution of 0.0063 cm⁻¹ in the 1330-1475 cm⁻¹ region. Upper state (ν₁₂ = 1) rovibrational constants inclusive of three rotational, five quartic, and four sextic centrifugal distortion constants were improved by assigning and fitting 1444 infrared transitions using Watson’s A-reduced Hamiltonian in the I^r representation. The present analysis yielded more higher-order upper state constants than previously reported. The rms deviation of the fit is 0.00055 cm⁻¹. Improved ground state rovibrational constants were also determined from the combined fit of 2026 ground state combination differences (GSCD) from the assigned infrared transitions of the ν₁₂, ν₃ and ν₆ bands and 21 microwave frequencies of C₂H₃D. The rms deviation of the GSCD fit is 0.00047 cm⁻¹. The A-type ν₁₂ band is centered at 1400.76262 ± 0.00004 cm⁻¹. Local frequency perturbations were not detected in the analysis. The calculated inertial defect Δ₁₂ is 0.20809 ± 0.00003 μŲ.     

Iron trichloride as oxidizer in acid slurry for chemical mechanical polishing of Ge2Sb2Te5

The effect of iron trichloride （FeC13） on chemical mechanical polishing （CMP） of Ge2Sb2Te5 （GST） film is inves- tigated in this paper. The polishing rate of GST increases from 38 nm/min to 144 nm/min when the FeC13 concentration changes from 0.01 wt% to 0.15 wt%, which is much faster than 20 nm/min for the 1 wt% H2O2-based slurry. This polish- ing rate trends are inversely correlated with the contact angle data of FeCl3-based slurry on the GST film surface. Thus, it is hypothesized that the hydrophilicity of the GST film surface is associated with the polishing rate during CMP. Atomic force microscope （AFM） and optical microscope （OM） are used to characterize the surface quality after CMP. The chemical mechanism is studied by potentiodynamic measurements such as Ecorr and Icorr to analyze chemical reaction between FeCl3 and GST surface. Finally, it is verified that slurry with FeCl3 has no influence on the electrical property of the post-CMP GST film by the resistivity-temperature （RT） tests.     

PbBi2Nb2O9的晶体结构

PbBi₂Nb₂O₉晶体属正交晶系,空间群为D_2h²³-Fmmm。晶胞参数为a=5.4806(7)?,b=5.4791(7)?,c=25.416(3)?,α=β=γ=90.0(0)°,V=763.2(2)?³。单位晶胞内化学式数z=4,D_obs=7.91g/cm³,D_x=8.26g/cm³ 关键词：     

Ga2O3组分对Tm3+掺杂GeO2-Ga2O3-Li2O-BaO-La2O3玻璃的光谱性能影响

制备了Tm³⁺(8.0mol%)掺杂(77-x)GeO₂-xGa₂O₃-8Li₂O-10BaO-5La₂O₃(x=4,8,12,16)系列玻璃.系统地研究了Ga₂O₃从4mol%变化到16mol%时,玻璃的光谱性质与热学性质的变化规律.差热分析表明,随着Ga₂O₃含量的增加,锗酸盐玻璃的热稳定性增加.运用Judd-Ofelt(J_O)理论计算得到了Tm³⁺在不同Ga₂O₃含量的GeO₂-Ga₂O₃-Li₂O-BaO-La₂O₃玻璃中的J-O强度参数(Ω₂,Ω₄,Ω₆)及Tm³⁺各激发能级的自发跃迁概率、荧光分支比以及辐射寿命等光谱参量.在808nm激光二极管的激发下,测试并分析了Ga₂O₃对Tm³⁺荧光光谱特性的影响.随着Ga₂O₃从4mol%增加到16mol%,Tm³⁺在1.8μm处的荧光强度呈现先减弱后增强的特性.当Ga₂O₃含量大约在12mol%时,Tm³⁺在1.8μm处的荧光强度最弱,受激发射截面达到最小.还初步讨论了Ga₂O₃对玻璃结构与光谱参数的影响规律. 关键词： 3+掺杂锗酸盐玻璃')" href="#">Tm³⁺掺杂锗酸盐玻璃 光谱性能 Judd-Ofelt参数 热稳定性     

Bi2Sr2CaCu2O8的晶体结构与超导性能

本文研究了Bi-Sr-Ca-Cu-O体系中理想成份为Bi₂Sr₂CaCu₂O₈化合物的超导性能和晶体结构。名义成份为BiSrCaCu₂O_5.5零电阻超导转变温度T_c(0)=81.5K。用X射线粉末衍射方法测定了Bi₂Sr₂CaCu₂O₈的晶体结构,其基本结构属体心四方晶系,空间群为D_4h¹⁷-l4/mmm,点阵常数a=3.825?,c=30.82?。每单胞化合式单位为2.2Ca占据2(a)等效点系,4Sr,4Bi和4Cu占据三组4(e)位置,其原子参数z分别为0.110,0.302和0.445,16O分别占据8(g),z=0.445和二组4(e),z=0.210和0.380。Bi₂Sr₂CaCu₂O₈晶体结构可认为是阳离子沿z轴的(00z)和((1/2)(1/2)z)交错排列,由Aurivillius相导生出来的。讨论了在Bi-Sr-Ca-Cu-O体系中可能存在的其它沿z轴不同堆垛层数的超导相。 关键词：