Geometries and electronic properties of Ta-n, TanO and TaOn (n=1-3) clusters

Geometries, vibrational frequencies, electron affinities, ionization potentials and dissociation energies of the title clusters in both neutral and positively and negatively charged states were studied by use of density functional theory. For both neutral and charged species, different initial isomers were studied in order to determine the structure with the lowest energy. Vibrational analysis was also performed in order to characterize these isomers. For Ta-2, Ta-Ta metallic bond is strengthened by adding or removing an electron, i.e. the charged species are much more stable than the neutral counterpart. For Ta-3, equilateral triangle with D-3h symmetry has the lowest energy for both neutral and charged species (near equilateral triangle for cation). TaO and its charged species have much larger dissociation energy compared with other tantalum oxides. For Ta2O and TaO2. structure with C-2v symmetry is much more stable than linear chains. For Ta3O, planar structure with doubly bridging oxygen atoms of C-2v, symmetry is the global minimum for both neutral and charged species. While for TaO3, three-dimensional structures are favored for both neutral (C-1 symmetry) and charged species (C-3v symmetry).

不同贮藏条件下果实角质层成分及其与耐贮性关系研究

角质层是果实抵御外界环境胁迫的一个屏障，既能调节果实自身的生理活动，也能增加对病原菌入侵的抵抗力，在果实贮藏保鲜中具有重要的作用。本文利用傅里叶变换红外光谱检测（Fourier-transform-infrared-spectroscopy）法，重点研究了不同贮藏条件下果实角质层和果肉细胞壁成分变化，及对果实品质和贮藏性的影响，为进一步阐明角质层在果实贮藏保鲜中的作用提供依据。研究内容包括：（1）壶瓶枣果实在冷藏和气调下软化率、品质、角质层和果肉细胞壁成分变化；（2）即时冷藏和延迟冷藏下，桃果实好果率、品质、角质层和果肉细胞壁成分变化；（3）采前喷施氯化钙或油菜素内酯对甜樱桃单果重、品质、果肉细胞壁结构以及耐贮性的影响。 试验结果表明：（1）与冷藏（-1±1 ºC）相比，气调贮藏（10% O2 + 0% CO2， -1±1 ºC）能够显著降低壶瓶枣软化率，更好地保持果实的硬度、可溶性固形物（SSC）和可滴定酸（TA）含量以及较高含量的果肉细胞壁物质和较低含量的角质层物质。（2）与延迟冷藏（25 ºC，48 h后转入0 ºC）相比，即时冷藏使“八月脆”桃果实能保持较高的果实硬度和好果率，显著减慢TA含量下降，能保持较高含量的果肉细胞壁物质和角质层物质，但对SSC和Vc含量没有显著的影响。（3）与对照相比，采前喷施CaCl2（1%，m/v）能够增加“红灯”（6.94%）的单果重，对甜樱桃果实的品质指标（硬度、SSC、TA）和细胞壁结构没有明显的影响。（4）与对照相比，采前喷施0.15 mg•L-1油菜素内酯能增加“红灯”（3.68%）和“大紫”（8.61%）的单果重，降低“红灯”果实的自然腐烂率，并不影响果实的品质指标（硬度、SSC、TA）。 这些研究结果说明：（1）与冷藏（-1±1 ºC）相比，气调贮藏（10% O2 + 0% CO2， -1±1 ºC）更利于壶瓶枣果实贮藏保鲜；（2）与延迟冷藏（25 ºC，48 h后转入0 ºC）相比，即时冷藏（0 ºC）更利于“八月脆”桃果实贮藏保鲜；（3）气调贮藏和即时冷藏通过调节果实角质层和细胞壁代谢等途径发挥作用。气调贮藏会降低壶瓶枣果实角质层物质含量，增强其透气性，减少壶瓶枣酒软发生；但即时冷藏会延缓“八月脆”桃果实角质层降解，维持角质层物质较高的含量以及结构完整性，以充分发挥角质层的保护作用，减缓果实的软化进程，维持果实硬度和品质；（4）采前适当浓度的钙或油菜素内酯处理对增加甜樱桃单果重，降低自然腐烂率有一定的作用，但在不同品种中的作用效果有差异。

High temperature annealing effect on structure, optical property and laser-induced damage threshold of Ta2O5 films

Ta2O5 films were deposited by conventional electron beam evaporation method and then annealed in air at different temperature from 873 to 1273 K. It was found that the film structure changed from amorphous phase to hexagonal phase when annealed at 1073 K, then transformed to orthorhombic phase after annealed at 1273 K. The transmittance was improved after annealed at 873 K, and it decreased as the annealing temperature increased further. The total integrated scattering (TIS) tests and AFM results showed that both scattering and root mean square (RMS) roughness of films increased with the annealing temperature increasing. X-ray photoelectron spectroscopy (XPS) analysis showed that the film obtained better stoichiometry and the O/Ta ratio increased to 2.50 after annealing. It was found that the laser-induced damage threshold (LIDT) increased to the maximum when annealed at 873 K, while it decreased when the annealing temperature increased further. Detailed damaged models dominated by different parameters during annealing were discussed. (C) 2008 Elsevier B. V. All rights reserved.

Influence of SiO2 additional layers on the laser induced damage threshold of Ta2O5 films

A series or Ta2O5 films with different SiO2 additional layers including overcoat, undercoat and interlayer was prepared by electron beam evaporation under the same deposition process. Absorption of samples was measured using the surface thermal lensing (STL) technique. The electric field distributions of the samples were theoretical predicted using thin film design software (TFCalc). The laser induced damage threshold (LIDT) was assessed using an Nd:YAG laser operating at 1064 nm with a pulse length of 12 ns. It was found that SiO2 additional layers resulted in a slight increase of the absorption, whereas they exerted little influence on the microdefects. The electric field distribution among the samples was unchanged by adding an SiO2 overcoat and undercoat, yet was changed by adding an interlayer. SiO2 undercoat. The interlayer improved the LIDT greatly, whereas the SiO2 overcoat had little effect on the LIDT. (C) 2007 Elsevier Ltd. All rights reserved.

Effect of Pb Volatilization on Dielectric Properties of 0.77PbMg1/3(Nb0.9Ta0.1)2/3O3-0.23PbTiO3

Lead magnesium niobate-lead titanate (PMN-PT) is an intriguing candidate for applications in many electronic devices such as multi-layer capacitors, electro-mechanical transducers etc. because of its high dielectric constant, low dielectric loss and high strain near the Curie temperature. As an extension of our previous work on Ta-doped PMNT-PT aimed at optimizing the performance and reducing the cost, this paper focuses on the effect of Pb volatilization on the dielectric properties of 0.77Pb(Mg1/3(Nb0.9Ta0.1)2/3)O3-0.23PbTiO3. The dielectric constant and loss of the samples are measured at different frequencies and different temperatures. The phase purity of this compound is determined by X-ray diffraction pattern. It is found that the volatilization during sintering does influence the phase formation and dielectric properties. The best condition is sintering with 0.5 g extra PbO around a 4 g PMNT-PT sample.

Spectroscopic properties of Nd3+:(La,Sr)(Al,Ta)O-3 crystal

A new laser crystal Nd3+:(La, Sr)(Al, Ta)O-3 (abbreviated as Nd3+:LSAT) has been grown by the conventional Czochralski method. The absorption and luminescence spectra of trivalent neodymium in Nd3+:LSAT crystal were measured at room temperature. The value of absorption and emission cross-section was calculated. The Judd-Ofelt analysis was applied to the crystal to get the phenomenological parameters (Omega(i), i = 2,4,6), the line strengths, the radiative transition rates, the branching ratios and the radiative lifetime. (C) 2006 Elsevier B.V. All rights reserved.

Determination of the interdiffusion coefficients of liquid Zn and Sn using Ta/Zn-Sn/Si trilayers

In this paper we present a new method for measuring diffusion coefficients in liquid metals under convection-less conditions with solid/liquid-liquid/solid trilayer. The advantage of this kind of trilayer is that effects from gravity-induced convection and Marangoni-convection can be omitted, so that the diffusion coefficient is determined more accurately. The Ta/Zn-Sn/Si trilayer were prepared with a multi-target ion-beam sputtering deposition technique and annealed in an electric furnace under an argon atmosphere. The interdiffusion of liquid zinc and tin at 500 degrees degree C was investigated. The diffusion concentration profiles were determined by energy dispersive spectroscopy. The interdiffusion coefficients range from 1.0x10(-6)cm(2)/s to 2.8x10(-6)cm(2)/s, which is less than previous values measured by capillary reservoir technique under 1g-environment where various convection exist. The precise interdiffusion coefficients of liquid zinc and tin result from the removing of disturbances of various kinds of convection.

磁性多层膜中SiO_2/Ta界面反应及其对缓冲层的影响

磁性多层膜常以金属Ta作为缓冲层。利用磁控溅射方法在表面有300nm厚SiO_2氧化膜的单晶硅(100)基片上沉积了Ta/NiFe/Ta薄膜。采用X射线光电子能谱（XPS）对该薄膜进行了深度剖析，并且对获得的Ta 4f和Si 2p的高分辨XPS谱进行计算机谱图拟合分析。结果表明在SiO_2/Ta界面处发生了化学反应

Determination of the interdiffusion coefficients of liquid Zn and Sn using Ta/Zn-Sn/Si trilayers

In this paper we present a new method for measuring diffusion coefficients in liquid metals under convection-less conditions with solid/liquid-liquid/solid trilayer. The advantage of this kind of trilayer is that effects from gravity-induced convection and Marangoni-convection can be omitted, so that the diffusion coefficient is determined more accurately. The Ta/Zn-Sn/Si trilayer were prepared with a multi-target ion-beam sputtering deposition technique and annealed in an electric furnace under an argon atmosphere. The interdiffusion of liquid zinc and tin at 500 degrees degree C was investigated. The diffusion concentration profiles were determined by energy dispersive spectroscopy. The interdiffusion coefficients range from 1.0x10(-6)cm(2)/s to 2.8x10(-6)cm(2)/s, which is less than previous values measured by capillary reservoir technique under 1g-environment where various convection exist. The precise interdiffusion coefficients of liquid zinc and tin result from the removing of disturbances of various kinds of convection.

双奇核~(168)Ta高自旋态能级结构

用能量为140MeV的27Al束流轰击145Nd氧化靶,通过145Nd(27Al,4nγ)168Ta熔合蒸发反应对双奇核168Ta的高自旋态进行了实验研究.扩展了基于πh11/2νi13/2和π5/2+[402]ν5/2+[642]准粒子组态下的转动带能级纲图.根据实验测量结果,对两转动带的准粒子顺排特征作了分析.通过B(M1)/B(E2)的理论与实验值比较以及168Ta相邻双奇核能级间隔系统性,进一步确定了两转动带的准粒子组态和能级的自旋宇称.

~(171)Ta高自旋态能级寿命测量

在中国原子能科学研究院的HI 13串列加速器上通过157Gd(19F,5n)171Ta重离子熔合蒸发反应布居了171Ta的高自旋态,以多普勒移动衰减法的峰形分析法分析了171Tah9/2质子1/2[541]转动带的6条能级的寿命,得到了这6条能级的平均寿命值.

Identified particle production, azimuthal anisotropy, and interferometry measurements in Au plus Au collisions at root s(NN)=9.2 GeV

We present the first measurements of identified hadron production, azimuthal anisotropy, and pion interferometry from Au + Au collisions below the nominal injection energy at the BNL Relativistic Heavy-Ion Collider (RHIC) facility. The data were collected using the large acceptance solenoidal tracker at RHIC (STAR) detector at root s(NN) = 9.2 GeV from a test run of the collider in the year 2008. Midrapidity results on multiplicity density dN/dy in rapidity y, average transverse momentum < p(T)>, particle ratios, elliptic flow, and Hanbury-Brown-Twiss (HBT) radii are consistent with the corresponding results at similar root s(NN) from fixed-target experiments. Directed flow measurements are presented for both midrapidity and forward-rapidity regions. Furthermore the collision centrality dependence of identified particle dN/dy, < p(T)>, and particle ratios are discussed. These results also demonstrate that the capabilities of the STAR detector, although optimized for root s(NN) = 200 GeV, are suitable for the proposed QCD critical-point search and exploration of the QCD phase diagram at RHIC.

~(166)Ta高自旋态及A～160区S IG NATURE反转的研究

本论文以A～160区奇奇核的高自旋态核结构为研究对象，详细地总结分析了该区奇奇核[h11/2]p[i13/2]n带的性质，利用在束核谱学实验手段布居和测量了166Ta核高自旋态能级结构、借助模型理论对该核实验结果进行分析，还从理论方面系统地研究了A～160区奇奇核[h11/2]p[i13/2]n带的signature反转现象与形变的关系，取得了一些创新成果。 奇奇核高j组态带的signature反转现象系统地存在于A～160、A～130和A～80核区，目前理论上提出的各种可能机制还不能彻底解释清楚这一现象。本文中较详细地归纳了A～160区奇奇核signature反转带，即[h11/2]p[i13/2]n带，实验数据的一些系统学规律，具体贡献在于 1、总结了晕态[h11/2]p[i13/2]n带的跃迁能量系统学规律，指出存在这种规律的原因在于形变和价核子耦合性质随质子数和中子数增减的有规律变化。 2、展示了随质子数增大和中子数减小该带准粒子顺排角动量相加性逐渐变差的现象，指出这种变差的原因可能是形变减小导致剩余n-p相互作用的增强，以及奇奇核带和与之相比较的奇核带形变差异增大。文中强调了使用顺排角动量相加性规则时要考查相加前后两个signature分支顺排角动量的相对大小。跃迁能量系统学规律和顺排角动量相加性规则是目前指定该区奇奇核[h11/2]p[i13/2]n带核态自旋值的有效工具，上述工作有益于研究新核时正确运用这些工具。文中其它归纳和总结工作也为后续研究提供了较为系统的参考资料。 此前尚未有人对166Ta核做过在束研究，我们在中国原子能科学研究院利用HI-13串列加速器通过141Pr（28Si，3n）反应布居和测量了166Ta核高自旋态。实验中使用了5片厚500μg/cm2纯度98.0%的141Pr自衬靶，7台HpGe反康谱仪和1台平面型HpGe探测器。用改变束流能量测量在束单谱和剩余放射性的方法确认实验中生成了166Ta核并为符合实验选定了束流能量。γ-γ符合实验束流能量为127MeV，实验中共收集到约50×106个两重符合事件。实验后用152Eu放射源对探测系统进行了能量和效率刻度。符合实验数据被反演成γ-γ、X-γ和DCO二维谱。通过处理和分析实验数据，得到以下主要结果： 1、用TaKX射线开窗、比较不同束流能量下的在束单谱和排除已知核射线等方法确认了属于166Ta的射线，根据这些射线的级联关系首次建立起了166Ta核的在束能级纲图，其中包括4条转动带，60条射线。166Ta核的晕带是一条耦合性较强的带，建立起的该带能级纲图中包括16条能级和29条射线，每一signature分支有7条E2拉伸跃迁。另外三条带是两条耦合带和一条双退耦带。其中一条耦合带的耦合性较强、位置较高，可能是4准粒子带。 2、计算γ-γ符合矩阵和DCO矩阵开窗谱中峰下面积，得到了166Ta核55条射线在实验中的相对强度Iγ、29条射线的方向关联系数Iγ（35°）/Iγ（75°）和21个核态退激过程的跃迁强度分支比λ等数据。 3、借助模型计算，为实验中发现的4条转动带指定了组态。晕核组态定为9/2[514]p3/2[651]n, Kπ值为6-。另外两条耦合带的组态被定为9/2[514]p3/2[521]n和9/2[514]p3/2[521]n{3/2[651]n}2,退偶带的组态可能是1/2[514]p3/2[651]n。 4、通过分析跃迁能量系统学规律和运用顺排角动量相加性规则指定了166Ta核晕带核态的自旋值，还使用其它方法倾向性地指定了另外三条带的自旋值。 5、提取了一些核态退激过程B（M1）/B（E2）理论值比实验值偏大，指示该带可能存在负γ形变。另外两条耦合带的B（M1）/B（E2）计算值与实验值比较接近，这方面支持我们对其组态的指定。回弯之前的166Ta核晕带B（M1）/B（E2）值与已知的同位素和同中子素奇奇核晕带值相比大许多，我们认为这是组态和形变变化造成的。 6、166Ta和邻核晕带集体转动惯量随转动角频率平方的变化关系显示准质子占据h11/2子壳顶部轨道时顺排发生得较晚，准中子占据i13/2子壳低部轨道时顺排发生得较早。 7、实验结果显示166Ta核的晕带出现signature反转，signature反转点自旋值和反转点之下M1跃迁摆动幅度都与全区规律相符。 我们研究166Ta核的高自旋态能级结构旨在为研究奇奇核signature反转提供新的实验数据，实验研究达到了预期的目的，实验结果证实了在轻Ta奇奇核同位素中也系统地存在signature反转。 在讨论A～160区奇奇核[h11/2]p[i13/2]n带的signature反转机制方面，作者首次利用现有的TRS计算方法系统地考察了该区32个奇奇核该带形变极其随核子数增减的变化趋势，进而通过CSM计算考察了形变对该带signature劈裂的影响。这方面的研究成果主要包括： 1、计算结果显示，该区核芯较容易在γ形变方向受到价核子的形状极化作用，89≤Z≤95时i13/2准中子一般具有正γ形变驱动作用且随着中子数减小此正γ形变驱动作用逐渐增强，67≤Z≤75时h11/2准质子一般具有负γ形变驱动作用且随着质子数增大此负γ形变驱动作用逐渐增强，Z=63和65时h11/2准质子两个signature组态具有不同方向的γ形变驱动作用，总体看h11/2准质子的γ形变驱动作用没有i13/2准中子的强。 2、只考虑ε2和γ形变参量的TSR计算结果显示A～160区中N=89和91奇奇核的[h11/2]p[i13/2]n带有较大的正γ形变，N≥93奇奇核中该带γ形变则较小或为负γ形变。计算出的不同核该带的γ形变值随中子数增加逐渐减小、随质子数变化的规律较复杂且变化幅度没有随中子数变化时那么明显，Z≤67时一些核两signature的形变还有明显的差异。 3、CSM计算表明正γ形变可以导致费米面附近的h11/2准质子轨道signature反转，并且存在正γ形变时ε2形变、ε4形变、质子对力和质子数的不同都对signature反转幅度和反转点对应的角频率都有影响，[h11/2]p[i13/2]n带两个signature组态形变的不同对费米面附近i13/2准中子轨道的位置也有影响。 4、利用从TRS计算出的形变参量所做CSM计算显示，该区部分奇奇核[h11/2]p[i13/2]n带出现signature反转。计算出的signature反转随中子数或质子数变化趋势有些和实验结果相符，也有一些与实验结果不符，对有些实验上发现signature反转的核还计算不出反转。计算结果预言该区一些没有实验数据的奇奇核[h11/2]p[i13/2]n带中也会存在signature反转，这些核是154Eu、162Ta、164Ta和168Re等。 此前对解释A～160区奇奇核signature反转的系统规律时是否必须考虑γ形变还没有定论，本文工作证实了较明显的正γ形变对signature反转起着重要的作用。但是，单纯考虑γ形变并不能完全再现A～160区奇奇核signature反转规律，今后的研究工作还要系统而细致地考虑各方面因素。

Electronic structures of MCO (M = Nb, Ta, Rh, Ir, Pd, Pt) molecules by density functional theory

Equilibrium geometries, vibrational frequencies, and dissociation energies of the transition metal carbonyls MCO (M = Nb, Ta, Rh, Ir, Pd, Pt) were studied by use of diverse density functional methods B3LYP, BLYP, B3P86, B3PW91, BHLYP, BP86, and PBE1PBE. It was found that the ground electronic state is (6)Sigma(+) for NbCO and TaCO, (2)Sigma(+) for RhCO,(2)Delta for IrCO, and (1)Sigma(+) for PdCO and PtCO, in agreement with previous theoretical studies. The calculated properties are highly dependent on the functionals employed, in particular for the dissociation energy. For most of the molecules, the predicted bond distance is in agreement with experiments and previous theoretical results. BHLYP is the worst method in reproducing the experimental results compared with the other density functional methods for the title molecules.