Cu_3Au与Au_3Cu中点缺陷的分子动力学研究兼论L1_2型合金点缺陷的性质

讨论了Ｌ１２型合金中点缺陷的各种可能构型，然后运用分子动力学的方法，采用由Ａｃｋｌａｎｄ等提出的ＣｕＡｕ体系的多体势函数，计算了具有Ｌ１２结构的Ｃｕ３Ａｕ与Ａｕ３Ｃｕ中点缺陷的构型、形成能及缺陷体积，并进一步讨论了目前研究较为深入的Ｌ１２型金属间化合物中点缺陷的性质     

Y0.9Eu0.1Ba2Cu3O7-δ中的磁通蠕动研究

在较宽的温度（４．２－８０Ｋ）和磁场（０－８Ｔ）范围内测量了ＹＢａ₂Ｃｕ₃Ｏ_7-δ和Ｙ_0.9Ｅｕ_0.1Ｂａ₂·Ｃｕ₃Ｏ_7-δ样品的磁滞回线和磁弛豫，研究了其Ｍ（ｔ），Ｊ_c（Ｔ）和Ｕ_eff（Ｊ）关系，并与现有的一些理论模型所预言的结果进行了比较。结果表明：（１）与ＹＢａ₂Ｃｕ₃Ｏ_7-δ相比，Ｙ_0.9Ｅｕ_0.1·Ｂａ₂Ｃｕ₃Ｏ_7-δ样品的有效钉扎势和无磁通蠕动时的临界电流密度有明显提高，表明Ｅｕ的部分替代引入了新的、具有更大的钉扎势的钉扎中心；（２）与其它模型相比，集体钉扎——蠕动理论对我们的实验结果作了更好的描述，因而本文为这一理论提供了新的实验证据。 关键词：     

YBa2Cu3O6+δ/BaTiO3系复合功能陶瓷特性研究

报道了超导陶瓷ＹＢａ₂Ｃｕ₃Ｏ_6+δ与铁电陶瓷ＢａＴｉＯ₃进行复合的结果。研究了该复合功能陶瓷的物相、（超）导电性和低温电阻温度特性。结果表明，采用合理的合成工艺，可得到呈现混和分布的两相复合功能陶瓷材料；该复合材料的电导特征符合三维渗流导电行为，发现在较高ＹＢａ₂Ｃｕ₃Ｏ_6+δ含量时，样品呈超导电性，并对此作了初步讨论。 关键词：     

钠米Al2O3块体材料在可见光范围的荧光现象

对不同温度退火未掺Ｃｒ的纳米结构Ａｌ₂Ｏ₃块体的荧光谱进行了系统的研究。结果表明，在纳米级勃母石，η－Ａｌ₂Ｏ₃和γ－Ａｌ₂Ｏ₃试样中均观察到两个宽的荧光带（ｐ₁和ｐ₂带），它们的波数范围分别为２００００—１４５００和１４５００—１１５００ｃｍ^－１。ｐ₁带可归结为纳米Ａｌ_{2关键词：}     

R1-xPrxBa2Cu3O7-δ超导Tc平台的离子尺寸效应

系统地研究了Ｒ_1-xＰｒ_xＢａ₂Ｃｕ₃Ｏ_7-δ的超导Ｔ_c与Ｐｒ替代浓度ｘ的关系。发现在离子半径ｒ_i≤ｒ_i（Ｄｙ）时，在低Ｐｒ浓度范围内存在一个超导Ｔ_c平台，并且平台宽度表明一个Ｒ^３＋离子尺寸效应。我们认为，Ｔ_c平台宽度的离子尺寸效应可能起源于Ｐｒ４ｆ电子局域态的改变。提出一个临界Ｒ^３＋离子半径ｒ_ic，ｒ_i＞ｒ_ic时ＲＢａ₂Ｃｕ₃Ｏ_7-δ的超导电性消失 关键词：     

Gd1-xCaxBa2Cu3O7-y高温超导体压力效应的研究

研究了Ｇｄ_1-xＣａ_xＢａ₂Ｃｕ₃Ｏ_7-y（０．０≤Ｘ≤０．２０）高温超导体在常压和高压下的超导电性在１－３００Ｋ温度范围内，利用Ｂｒｉｄｇｍａｎ对顶砧获得压力达９．０ＧＰａ，测量了（Ｘ＝０．１０，０．１５，０．２０）样品的ｄＴ_c／ｄｐ分别为７．６８，７．８和４．４６Ｋ／ＧＰａ。发现Ｔ_c的压力导数随着ｃａ²⁺含量的增加而下降，分析了氧含量对Ｔ_c和ｄＴ_c／ｄＰ的影响．利用常压下晶格参数精修值和阳离子与氧离子间距随压力的改变，说明ＣｕＯ₂面在超导电性上的作用，用ＣｕＯ₂面之间耦合解释Ｔ_c（Ｐ）曲线的非线性关系。 关键词：     

CCl4,CH2Cl2和CHCl3对磷脂酰胆碱紫外电子吸收光谱的影响

测量了ＣＣｌ₄，ＣＨ₂Ｃｌ₂和ＣＨＣｌ₃对生物膜中磷脂酰胆碱作用的紫外电子吸收光谱，实验结果表明，由于ＣＣｌ₄，ＣＨ₂Ｃｌ₂和ＣＨＣｌ₃分子结构的差异，三种溶剂的极性依次递增，磷脂酰胆碱π－π^*电子跃迁的吸收峰红移。磷脂酰胆碱在ＣＣｌ₄中光谱呈单吸收峰，在ＣＨ₂Ｃｌ₂和ＣＨＣｌ₃中光谱特征呈双蜂结构，存在聚集体的激子态跃迁，由此给出了脂质分子聚集状态的光谱依据。 关键词：     

CH2Br2的同步辐射光电离研究:10—12eV范围内CH2Br2的振动自电离态

报道在超声射流冷却条件下用同步辐射ＶＵＶ光源研究ＣＨ₂Ｂｒ₂的振动自电离结构．根据测量的１０５—１２３ｎｍ范围内母体离子（ＣＨ₂Ｂｒ₂⁺）的光电离产率曲线，获得ＣＨ₂Ｂｒ₂的绝热电离势为１０.２３±０.０１ｅＶ．ＣＨ₂Ｂｒ₂⁺的最低三个电子激发态，即Ａ（²Ａ₂），Ｂ（²Ｂ₁），Ｃ（²Ａ₁）分别位于１０.７８±０.０１ｅＶ，１１.２０±０.０１ｅＶ和１１.２７±０.０１ｅＶ．在１１５.０１—１２１.１５ｎｍ范围内，观察到ＣＨ₂Ｂｒ₂自电离峰叠加在若干台阶结构上，台阶平均宽度为７１６.８±４０.０ｃｍ^-1，对应于ＣＨ₂Ｂｒ₂⁺（Ｘ²Ｂ₂）中Ｂｒ-Ｃ-Ｂｒ反对称的伸缩振动（ｖ₉），所有的峰均归属为收敛于ＣＨ₂Ｂｒ₂⁺（Ｘ²Ｂ₂，ｖ⁺）振动能级的ｎｓ，ｎｐ和ｎｄ自电离Ｒｙｄｂｅｒｇ态．此外，对ＣＨ₂Ｂｒ₂光解离电离产生离子型自由基ＣＨ₂Ｂｒ⁺（Ｘ）的光电离产率曲线的结构也进行了归属 关键词：     

浅杂质注入LEC半绝缘GaAs γ射线辐照缺陷

用深能级瞬态谱（ＤＬＴＳ）和恒温电容瞬态等技术研究了浅杂质注入ＬＥＣ半绝缘ＧａＡｓ的γ射线辐照缺陷。在Ｂｅ－Ｓｉ共注的ＬＥＣ半绝缘ＧａＡｓ中，γ射线辐照引入一电子陷阶Ｅ₂，并且大大增强了原有的Ｅ₀₁（０．２９８）和Ｅ₀₂（０．３４１）等缺陷，同时明显地瓦解了原有的少子陷阱Ｈ₀₃。在单纯注Ｓｉ的ＬＥＣ半绝缘ＧａＡｓ中，γ射线辐阳引进了Ｅ＇₀₁（０．２１６），Ｅ＇₀₂（０．３４１），Ｅ＇₂，Ｅ＇₄和Ｅ＇₅（０．６０８）等缺陷。其中Ｅ₀₁和Ｅ＇₀₁是新发现的和γ辐照有关的ＧａＡｓ缺陷。和低阻衬底同质外延ＧａＡｓ相比，Ｂｅ－Ｓｉ共注ＬＥＣ半绝缘ＧａＡｓ具有较低的γ射线辐照缺陷引入率，与此相反，单纯注Ｓｉ的ＬＥＣ半绝缘ＧａＡｓ具有较高的γ射线辐照缺陷的引入率。 关键词：     

典型颗粒超导体YBa2Cu3O7/V2O5中临界电流随温度变化的特性

通过制备（ＹＢａ₂Ｃｕ₃Ｏ₇）_1-x（Ｖ₂Ｏ₅）_x（０≤ｘ≤０．１５）复合材料，获得了一系列典型的弱连接的颗粒超导体，其中以ｄＲ／ｄＴ－Ｔ关系中呈现出双峰转变为主要特征。第一峰代表晶粒的超导转变，第二峰代表颗粒系统超导长程序的形成。对于具有双峰转变的样品，其临界电流密度一致地符合ｉ_c～（１－ｔ）^ｎ，ｎ＝１．６．这一行为与三维Ｊｏｓｅｐｈｓｏｎ结网络系统的渗流行为相一致；对于不具有双峰转变的系统，临界电流密度随温度的变化尽管也可以用ｊ_c～（１－ｔ）^ｎ描述，但是幂指数ｎ明显地大于１．６，且随样品的不同而离散地分布。本文还对产生这种离散的原因进行探索和分析。 关键词：     

Luminescence studies on ZnO-P2O5 glasses doped with Gd2O3:Eu nanoparticles and Eu2O3

Zinc phosphate glasses doped with Gd₂O₃:Eu nanoparticles and Eu₂O₃ were prepared by conventional melt-quench method and characterized for their luminescence properties. Binary ZnO-P₂O₅ glass is characterized by an intrinsic defect centre emission around 324 nm. Strong energy transfer from these defect centres to Eu³⁺ ions has been observed when Eu₂O₃ is incorporated in ZnO-P₂O₅ glasses. Lack of energy transfer from these defect centres to Eu³⁺ in Gd₂O₃:Eu nanoparticles doped ZnO-P₂O₅ glass has been attributed to effective shielding of Eu³⁺ ions from the luminescence centre by Gd-O-P type of linkages, leading to an increased distance between the luminescent centre and Eu³⁺ ions. Both doped and undoped glasses have the same glass transition temperature, suggesting that the phosphate network is not significantly affected by the Gd₂O₃:Eu nanoparticles or Eu₂O₃ incorporation.     

Electrical and optical properties of single crystal In2Te3 and Ga2Te3

Electrical conductivity and thermopower measurements are reported for the defect semiconductors p-In₂Te₃ and n-Ga₂Te₃. The hole mobility μ_p in the former varied as Tⁿwheren=+5.98 forT<350 K and n=-4.13 forT>350 K showing a maximum of 210 cm²V^-1 sec^-1 at 350 K. Electron mobility in n-Ga₂Te₃ also went through a maximum at 320 K. The optical band-gaps for both were found to be direct, with values of 1.01 and 1.08 eV for In₂Te₃ and Ga₂Te₃ respectively at 300 K. Pronounced effects of annealing on TEP and optical absorption gave evidence of defect ordering at low temperatures followed by defect creation at T>350 K.     

金红石结构TiO2晶体点缺陷形成能的经验途径计算

基于经验参数化途径,通过对晶体结构、晶格形成能、介电性质和弹性实验数据拟合确定金红石结构氧化物晶体TiO₂的电子壳模型参数和非Coulomb互作用势参数.计算点 缺陷形成能.论证Schottky缺陷是金红石结构TiO₂中的本征缺陷. 关键词： 2')" href="#">金红石TiO₂ 点缺陷形成能 电子壳模型 经验途径计算     

用会聚束电子衍射测定LiZnTa3O9,LiCaTa3O9的对称性

本文用会聚束电子衍射方法测定了我们生长的新晶体LiZnTa₃O₉和LiCaTa₃O₉的对称性,得出LiZnTa₃O₉晶体属三方晶系,点阵参数a=0.557nm,a=56.12°,点群为3m,空间群为R3c。LiCaTa₃O₉晶体属四方晶系,点阵参数a=0.778nm,c=0.783nm,点群为4/mmm。 关键词：     

从头计算研究CH3C(O)OSSOC(O)CH3的构型和能量

采用从头计算B3LYP,MP3和MP4方法结合Aug-cc-pVDZ基组研究了CH₃C(O)OSSOC(O)CH₃最稳定的五种构象及其阳离子构型.理论计算了五种稳定构象的转动常数和偶极矩;运用电子传播子理论P3近似方法计算稳定构象外价壳层轨道的电离能,计算结果与光电子能谱实验结果符合的较好.根据构象的相对能量以及理论模拟电离能谱和实验光电子能谱之间的比较,说明在气相光电子能谱实验中至少存在两种构象.与中性构型相比,电离后的五种阳离子构型均发生了明显的结构弛豫,尤 关键词： 构象 电离能 相对能量 光电子能谱     

C42+的几何构型和Jahn Teller效应

用从头计算法QCISD/6-311G得到了C₄²⁺分子的10种不同的几何构型,其中包括C_s,C_∞v,C_2v,D_2h,D_∞h,D_4h,D_2d,C_3v等不同的构型.计算表明C₄²⁺的T_d构型不能稳定存在,详细讨论了T_{d 关键词： 几何构型 4}²⁺')" href="#">C₄²⁺ Jahn Teller效应     

SF2自由基3d,5s里德伯态的实验确认

利用自行研制的脉冲直流放电装置产生SF₂自由基，结合共振增强多光子电离(REMPI)技术，研究了27—294nm范围内SF₂自由基(2+1)REMPI激发谱，获得了SF₂自由基3d,5s里德伯态相应的带源及被激活的对称伸缩振动模的振动频率，并估算了这些态的量子亏损值． 关键词：     

Metastable complex defects in α-(Al0.02In0.98)2Se3

The electrical properties of α-(Al_0.02In_0.98)₂Se₃ were investigated. In contrast to In₂Se₃, which is characterized by a high and constant concentration of donorlike defect centers, the concentration of active donors in α-(Al_0.02In_0.98)₂Se₃ can be changed in a reversible manner over four orders of magnitude by thermal treatment. To explain this strange behavior, we have proposed a simple model, which presumes formation of complex defect centers consisting of Al atoms at cation sites and native donors.     

Electronic excitation in phosphorus-containing molecules. II. Inner shell electron energy loss spectra of PF5, OPF3 AND OPCl3

Electron energy loss Spectroscopy has been used to obtain the inner shell excitation spectra of PF₅, OPF₃ and OPCl₃ in the P 2p,2s (L-shell) region as well as in the respective ligand K shell (F 1s, O 1s) and L shell (Cl 2p and 2s) regions. The spectra are compared and contrasted with earlier reported spectra obtained on the trivalent phosphorus compounds (PH₃, PCl₃, PF₃ and P(CH₃)₃). The spectra were obtained using an impact energy of 2.5keV and a scattering angle of about 1°. The spectra reported here are typical of molecules with electronegative ligands in that the discrete portions of the spectra show strong transitions to virtual molecular orbitais. In addition, intense features are observed at or just beyond the ionization edge attributable to transitions to trapped inner well states, while broad features further into the continuum can be ascribed to σ^*(P—L) shape-resonances (L = ligand). This resonance assignment was supported by a comparison with the corresponding spectra for PF₃ and PCl₃.     

Optical properties of (ZnO)0.5(P2O5)0.5 glasses doped with Gd2O3:Eu nanoparticles and Eu2O3

Binary (ZnO)_0.5(P₂O₅)_0.5 glasses doped with Eu₂O₃ and nanoparticles of Gd₂O₃:Eu were prepared by conventional melt-quench method and their luminescence properties were compared. Undoped (ZnO)_0.5(P₂O₅)_0.5 glass is characterized by a luminescent defect centre (similar to L-centre present in Na₂O-SiO₂ glasses) with emission around 324 nm and having an excited state lifetime of 18 ns. Such defect centres can transfer the energy to Eu³⁺ ions leading to improved Eu³⁺ luminescence from such glasses. Based on the decay curves corresponding to the ⁵D₀ level of Eu³⁺ ions in both Gd₂O₃:Eu nanoparticles incorporated as well as Eu₂O₃ incorporated glasses, a significant clustering of Eu³⁺ ions taking place with the latter sample is confirmed. From the lifetime studies of the excited state of L-centre emission from (ZnO)_0.5(P₂O₅)_0.5 glass doped with Gd₂O₃:Eu nanoparticles, it is established that there exists weak energy transfer from L-centres to Eu³⁺ ions. Poor energy transfer from the defect centres to Eu³⁺ ions in Gd₂O₃:Eu nanoparticles doped (ZnO)_0.5(P₂O₅)_0.5 glass has been attributed to effective shielding of Eu³⁺ ions from the luminescence centre by Gd-O-P type of linkages, leading to an increased distance between luminescent centre and Eu³⁺ ions.