质子化丙酮分子团簇的结构和振动光谱

用密度泛函B3LYP/ 6 3 1G(d)方法 ,对质子化丙酮分子团簇 (CH3COCH3) nH+ (n =1～ 7)弱相互作用体系进行了全自由度能量梯度优化 ,得到了该系列团簇的稳定结构及其对应的体系能量 .通过对构型的分析得出了质子化丙酮分子团簇 (CH3COCH3) nH+ (n =1～ 7)的生长规律 .计算了中性丙酮分子团簇体系的质子亲合能并总结出其变化趋势 .分析讨论了质子化团簇的红外振动光谱 ,发现质子化团簇的振动光谱普遍较中性环型团簇的振动光谱复杂 ,最强的振动峰来源于质子在溶剂壳中两个氧原子之间的振动 ,而且随着团簇尺寸的增加羰基的伸缩振动峰的数目也随之增多     

高气压反射式高能电子衍射仪监控脉冲激光外延氧化物薄膜

在超高真空分子束外延（MBE）生长技术中，反射式高能电子衍射仪（RHEED）能实时显示半导体和金属外延生长过程，给出薄膜表面结构和平整度的信息，成为MBE必备的原位表面分 析仪.为了研究氧化物薄膜如高温超导（YBa₂Cu₃O₇） 、铁电薄膜（Sr_1-xBa_x TiO₃）及它们的同质和异质外延结构的生长机理，获得高质量的符合各种应用 需要的氧化 物多层薄膜结构，在常规的制备氧化 关键词： 高温超导薄膜 RHEED     

A new regioselective synthesis and bioactivity of 1H‐pyrazolo[3,4‐d]pyrimidin‐4(5H)‐one derivatives

A series of new 1H‐pyrazolo[3,4‐d]pyrimidin‐4(5H)‐one Derivatives 5 has been designed and regio‐selectively synthesized via a tandem aza‐Wittig reaction. The structures of all compounds prepared have been confirmed by ¹H NMR, IR, EI‐MS spectroscopy and elemental analyses. The results of preliminary bioassay indicate that most compounds 5 possess an inhibition effect against Botrytis cinereapers and Pyricularia oryzae at the concentration of 50 mg/L.     

Reactivities of tetraalkyltin complexes toward Pt/HY zeolite

Tetraalkyltin complexes, SnR₄ (R = Me, Et, Pr, Bu) could react with Pt/HY at 193, 243, 273 and 333 K, respectively. The reactions occurred on the surface of the zeolite and the organotin grafted zeolites were characterized in detail. The framework and the microporous structure of the grafted Pt/HY zeolites were retained. However, the modified zeolites showed better size selectivity in the absorption of hydrocarbons.     

Thermal conductance for single wall carbon nanotubes

We report a theoretical analysis of the phonon thermal conductance, κ(T), for single wall carbon nanotubes (SWCN). In a range of low temperatues up to 100 K, κ(T) of perfect SWCN is found to increase with temperature, approximately, in a parabolic fashion. This is qualitatively consistent with recent experimental measurements where the tube-tube interactions are negligibly weak. When the carbon-carbon bond length is slightly varied, κ(T) is found to be qualitatively unaltered which implies that the anharmonic effect does not change the qualitative behavior of κ(T). Received 12 June 2001     

Sr2RuO4的热电势

Sr2RuO4是第一个无CuO面的层状强关联氧化物超导体.测量了9至260K温度范围内Sr2RuO4的热电势,观测到在此温度范围内其热电势为正值.用两种载流子模型对实验数据进行了拟合,并且与Hall系数的实验结果进行了比较,发现低温下两种载流子对热电势和Hall系数的贡献比较类似,但在高温区空穴对热电势的贡献很大而相应地对Hall系数的贡献不占主要地位. 关键词： Sr2RuO4 热电势     

Synthesis and characterization of white‐light‐emitting polyfluorenes containing orange phosphorescent moieties in the side chain

Two orange phosphorescent iridium complex monomers, 9‐hexyl‐9‐(iridium (III)bis(2‐(4′‐fluorophenyl)‐4‐phenylquinoline‐N,C^2′)(tetradecanedionate‐11,13))‐2,7‐dibromofluorene (Br‐PIr) and 9‐hexyl‐9‐(iridium(III)bis(2‐(4′‐fluorophenyl)‐4‐methylquinoline‐N,C^2′)(tetradecanedionate‐11,13))‐2,7‐dibromofluorene (Br‐MIr), were successfully synthesized. The Suzuki polycondensation of 2,7‐bis(trimethylene boronate)‐9,9‐dioctylfluorene with 2,7‐dibromo‐9,9‐dioctylfluorene and Br‐PIr or Br‐MIr afforded two series of copolymers, PIrPFs and MIrPFs, in good yields, in which the concentrations of the phosphorescent moieties were kept small (0.5–3 mol % feed ratio) to realize incomplete energy transfer. The photoluminescence (PL) of the copolymers showed blue‐ and orange‐emission peaks. A white‐light‐emitting diode with a configuration of indium tin oxide/poly(3,4‐ethylenedioxythiophene):poly(styrenesulfonate)/PIr05PF (0.5 mol % feed ratio of Br‐PIr)/Ca/Al exhibited a luminous efficiency of 4.49 cd/A and a power efficiency of 2.35 lm/W at 6.0 V with Commission Internationale de L'Eclairage (CIE) coordinates of (0.46, 0.33). The CIE coordinates were improved to (0.34, 0.33) when copolymer MIr10PF (1.0 mol % feed ratio of Br‐MIr) was employed as the white‐emissive layer. The strong orange emission in the electroluminescence spectra in comparison with PL for these kinds of polymers was attributed to the additional contribution of charge trapping in the phosphorescent dopants. © 2007 Wiley Periodicals, Inc. JPolym Sci Part A: Polym Chem 45: 1746–1757, 2007     

腔靶等离子体辐射温度空间分布测量

本文描述了用膜吸收法测量激光等离子体辐射温度空间分布的原理和方法给出了柱形缝靶轴向辐射温度随空间位置变化的特征,对测量结果进行了分析讨论。     

Average Atom Model in Hot Plasmas

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产生特殊聚焦图形的二元光学元件

通过面积编码将伽博（Gabor)波带片的透过率函数的余弦分布等效为二元分布，研制了能产生各种特殊聚焦图形的二元光学元件。根据透镜聚焦的物理原理制作的二元振幅型波带片可以方便地产生多种聚焦线，给出了相应的实验结果，并讨论了改善聚焦效果的优化条件。