C60Pt(CO)(Pph3)配合物的合成及氧化还原性能研究

采用配体取代法 ,即在惰性气氛下以C60 取代Pt(CO) 2 (Pph3 ) 2 中的CO及Pph3 ,合成了C60 Pt(CO)(Pph3 )富勒烯金属配合物 ,利用元素分析、红外光谱、紫外可见光谱、光电子能谱等手段对产物进行鉴定和表征 ,结果表明 ,C60 以σ-π配位方式与Pt形成了稳定的 η2 型C60 配合物 .由于该分子存在超共轭作用 ,分子内电子流动性大 ,因而该配合物可能具有良好的光电转化性能及催化性能 .氧化还原性能研究表明 ,C60 在与金属有机基团Pt(CO) (Pph3 )形成配合物后 ,其还原电位向负方向发生了移动     

p-n型GaInP_2/GaAs叠层太阳电池研究

报道了对p n型GaInP2 GaAs叠层太阳电池的研究结果 .采用低压金属有机物化学气相沉积工艺制备电池样品 .通过对GaInP2 顶电池中场助收集效应的计算机模拟 ,提出用p p- n- n 结构取代常用的p n结构 ,显著改善了GaInP2 顶电池和GaInP2 GaAs叠层太阳电池的光伏性能 ,使其光电转换效率 (Eff)分别达到 14 2 6 %和 2 3 82 %(AM0 ,2 5℃ ,2× 2cm2 )     

p-n 型GaInP2/GaAs叠层太阳电池研究

报道了对p-n型 GaInP2/GaAs叠层太阳电池的研究结果.采用低压金属有机物化学气相沉积工艺制备电池样品.通过对GaInP2顶电池中场助收集效应的计算机模拟，提出用p+p-n-n+结构取代常用的p+n 结构，显著改善了GaInP2顶电池和GaInP2/GaAs叠层太阳电池的光伏性能，使其光电转换效率(Eff)分别达到14.26% 和23.82% (AM0, 25℃, 2×2cm2). 关键词： 场助收集效应 镓铟磷 砷化镓 叠层太阳电池     

Phase Transition and Oxygen Ion Diffusion in (La1-xLnx)2Mo2O9 (Ln=Nd, Gd, x=0.05-0.25) Using Dielectric Relaxation Method

采用介电弛豫方法研究了氧离子导体(La1-xRex)2Mo2O9(Re=Nd, Gd, x=0.05-0.25)中氧离子扩散和相变行为. 观察到了两个介电损耗峰：第一个峰Pd在600 K附近,第二个峰Ph在720 K左右.Pd峰为弛豫型介电损耗峰,是由氧离子的短程扩散导致的. 随着频率增加,Ph峰基本上不随频率移动,但是峰高随着频率显著的下降.Ph峰表现出非弛豫型的本质,对应于氧离子和氧空位的分布从静态无序到动态无序的转变过程. 随着掺杂浓度的增加,Pd峰和Ph峰的峰高先是增加,在15%的掺杂量达到最高后开始降低. 与此对应,电导率也在此掺杂浓度下出现最大值.     

C60-甲苯衍生物对酞菁铜/C60薄膜光电性能的影响

从光电导－时间关系，瞬态光电导能谱和光诱导放电曲线（PIDC）等方面研究C60－甲苯衍生物对酞菁铜（CuPc)/C60薄膜光电性能的影响，并对其机理进行了探讨，C60－甲苯衍生物对C60－甲苯衍生物／CuPc/C60多层膜的光电性能具有明显的增强效应。     

PdSe2纳米线薄膜/Si异质结近红外集成光电探测器

提出了一种PdSe2纳米线(NWs)薄膜/Si异质结近红外集成光电探测器.采用热辅助硒化预先制备Pd NWs的方法合成大面积PdSe2 NWs,通过组装和转移NWs可制备包含8×8器件单元的集成光电探测器.光电性能测试结果表明,所设计的器件在200～1300 nm宽波段范围内均有明显的光响应,峰值位于810 nm附近.在零偏压下,器件在810 nm处的响应度(R)为166mA·W-1,当施加-2V偏压时,R值显著提高至3.24 A·W-1.此外,集成器件呈现出优异的均匀性,64个器件的电流开关比均为60左右.由于良好的性能均匀性,该集成光电探测器可应用于图像传感领域,能可靠地记录近红外光投射的"LASDOP"字母图像,展示了潜在的应用前景.     

奇A核Pd同位素中h_(11/2)入侵轨道的形状驱动效应研究

过渡区原子核的形变与准粒子占据的轨道密切相关。采用推转壳模型首次系统性地研究了奇A核~(99)Pd,~(101)Pd和~(103)Pd原子核中h_(11/2)轨道对核芯的形状驱动效应,基于Total-Routhian-Surface(TRS)方法的计算结果表明,当过渡区原子核~(99)Pd,~(101)Pd和~(103)Pd中的准粒子开始占据h_(11/2)入侵轨道时将会使原子核产生稳定的四极形变。另外,对A≈210质量区近滴线核的高自旋态研究现状及今后进一步的工作也进行了概述。     

非线性光学 非线性光学材料

O4372006054155金配合物[Au(C≡C-4-LNO2)(PPh3)]二阶非线性光学性质的理论研究=Theoretical research on second-order non-linear optical properties of[Au(C≡C-4-LNO2)(PPh3)]gold complexes[刊,中]/秦春生(东北师范大学化学学院功能材料化学研究所.吉林,长春(130024)),刘杉杉…//分子科学学报.—2006,22(2).—100-104用含时密度泛函理论组合态求和方法研究实验合成的金配合物[Au(C≡C-4-LNO2)(PPh3),L=—C6H4(1),—C5H3N(2)]和自行设计的金配合物[Au(C≡C-4-C4H2N2NO2)(PPh3)L=—C4H2N2(3)]的非线性光学性质。计算…     

外吸附CO过渡金属团簇Pd5(CO)n(n=1～6)的几何结构、电子性质、前线轨道和磁性的密度泛函计算研究

本文采用密度泛函理论中的广义梯度近似对过渡金属团簇Pd5(CO)n(n=1～6)的几何结构、电子性质、前线轨道和磁性进行计算研究,由结构优化可知:当CO分子的C原子吸附在面桥位时形成的单重态Pd5 CO结构热力学最稳定,和Zanti等人(Eur.J.Inorg.Chem.2009,3904)得到的结论一致.Pd5(CO)2和Pd5 (CO)2最稳定结构中,第二个和第三个CO分子都吸附在边桥位,而第一个CO分子吸附在面桥位.但是对于最稳定的Pd5 (CO)n(n=4,5,6),所有的CO分子都位于边桥位,从吸附能的角度看,Pd5(CO)2应该是最容易得到的吸附产物.由能隙可知:Pd5 (CO)n(n=1～6)的动力学稳定性相比较Pd5有所增加,但是并不会随着CO分子数目的增加而呈现递增或者递减的规律,其中Pd5 (CO)3具有最好的动力学稳定性.CO在Pd5上发生非解离性化学吸附,CO健的强度变化逐渐变小.CO对HOMO和LUMO贡献很小,使得HOMO和LOMO的成分发生一定的改变.由VIP和VEA计算可知:随着CO数目的增加,Pd5(CO)n(n=1～6)的失电子能力逐渐降低,而得电子能力逐渐增强.Pd5具有2μB的磁矩,但是Pd5 (CO)n(n=1～6)的磁性完全淬灭.     

MgH_2(110)表面Pd单原子催化氢脱附反应的第一性原理研究（英文）

本文采用第一性原理密度泛函理论计算研究了MgH_2(110)表面吸附单原子Pd后的氢脱附反应.计算发现,在吸附一个Pd单原子后,MgH_2(110)表面氢脱附反应的能垒可以从1.802 eV显著地降低到1.154 eV,表明Pd单原子对于氢脱附具有很强的催化效应.并且,Pd单原子催化还可以将氢脱附的温度从573 K显著地降低到了367 K,从而使MgH_2(110)表面的氢脱附反应更加容易和快速地发生.此外,通过MgH_2(110)表面氢溢出机制的反向过程来讨论了氢脱附反应的微观过程.该研究表明Pd/MgH_2薄膜在未来的实验中可作为良好的储氢材料.     

Magnetic ordering in HoRu2Si2, HoRh2Si2, TbRh2Si2 and TbIr2Si2 by neutron diffraction

Neutron diffraction study of polycrystalline HoRu₂Si₂, HoRh₂Si₂, TbRh₂Si₂, and TbIr₂Si₂ was performed in the temperature range between 4.2 and 300 K. For HoRu₂Si₂ the magnetic spin alignment of a linear transverse wave mode below the Néel temperature 19 K is observed. This static moment wave is propagating along the b-axis with k=(0, 0.2, 0) and is polarized in the c-axis. The root-mean-square and maximum saturation moments per Ho atom are 9.26 and 13.09μ_B, respectively. HoRh₂Si₂, TbRh₂Si₂ an TbIr₂Si₂ are simple collinear antiferromagnets of +-+- type with Néel temperatures of (27±1), (98±2) and (72±3) K, respectively. For TbRh₂Si₂ and TbIr₂Si₂ magnetic moments are localized on RE ions only and are aligned along the tetragonal axis, while for HoRh₂Si₂ they form an angle ø = (28±3)°.     

13C-selective IRMPD of CBr2F2/Cl2 and CCl2F2/Br2 systems

The CO₂ TEA laser irradiation of CBr₂F₂ in the presence of Cl₂ yielded ¹³C-enriched CBrClF₂ and ¹³C-enriched CCl₂F₂ under selected experimental conditions. As the photolysis proceeded, the ¹³C concentration of CBrClF₂ decreased gradually and that of CCl₂F₂ increased up to 90% or higher. These results can be explained by the mechanism involving the secondary ¹³C-selective IRMPD of the primary product CBrClF₂. On the other hand, the carbon-containing product for a CCl₂F₂/Br₂ system was only CBrClF₂; the further IRMPD of which probably regenerated CBrClF₂ in the presence of Br₂. The decomposition probabilities of ¹²C- and ¹³C-containing molecules in both systems were measured as functions of laser line, laser fluence, and reactant pressures.     

μ+SR study of LaNi2As2, URh2Si2 and CeRh2Si2

Muon spin relaxation experiments have been carried out in the paramagnetic and magnetically ordered states of URh₂Si₂ and CeRh₂Si₂. As the magnetic structure of these compounds is well known, these measurements can help to characterise their magnetic properties probed by μSR and to understand the μSR results of the heavy fermion compounds of the same crystallographic family. Our measurements show that the muons occupy two different crystallographic sites. The spectra of URh₂Si₂ and CeRh₂Si₂ in the magnetically ordered states are very different, probably reflecting their different magnetic structures. The spectra obtained on CeRh₂Si₂ are similar to the published spectra of the heavy fermion compound CeCu_2.1 Si₂. Muon spin rotation measurements on LaNi₂As₂ indicate that the muon is diffusing at 150 K.     

Superconductivity in LaPd_2Bi_2 with CaBe_2Ge_2-type structure

正Since the discovery of superconductivity in LaFeAsO_(1-x)F_x,the high-T_c iron-based superconductors have been extensively studied from both experimental and theoretical viewpoints [1-8]. However, the mechanism of the unconventional superconductivity is still to be resolved. To     

X-ray photoemission spectra measurements of CeNi2Sb2 and CeCu2Sb2

X-ray photoemission spectra, resistivity and susceptibility of CeNi₂Sb₂ and CeCu₂Sb₂ were measured and are discussed. The results indicate that these alloys are Kondo systems. For comparison of the valence band properties, the spectra of the isostructural alloys of RT₂X₂-type with R = La, Gd, T = Cu, Ni and X = Sn, Sb were investigated, too.     

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.     

Magnetostriction of SmMn2Ge2 and GdMn2Ge2 intermetallic compounds

Longitudinal and transverse magnetostrictions of polycrystalline samples of intermetallic compounds RMn₂Ge₂ (R=Sm or Gd) are measured in pulsed magnetic fields up to 250 kOe. It is found that linear magnetostrictive strains of about 10^?3 arise in a temperature range in which the magnetic field causes a change in the magnetic state of a manganese magnetic subsystem. The results obtained are described within the model of a two-sublattice ferrimagnet with a negative exchange interaction in the manganese subsystem in terms of a strong dependence of this interaction on interatomic distances.     

Polar optic phonons in Hg2Cl2 and Hg2Br2

Far infrared (30–430 cm^?1) reflectivity measurements of Hg₂Cl₂ and Hg₂Br₂ single crystals have been performed in polarized light. The spectra, which are in agreement with group-theoretical predictions, were analyzed by the oscillator fitting procedure and Kramers-Kronig method. The results are compared with the existing data from other measurements and the large anisotropy of polar modes is briefly discussed. The polarization vectors of all long-wavelength symmetry modes were determined group-theoretically.