A tight-binding study of LUMO states in ellipsoidal silicon nanocrystals

In this paper we report on tight-binding calculations of lowest unoccupied molecular orbitals states for silicon ellipsoidal nanocrystals. The electronic structure has been calculated for different nanocrystal shapes either keeping constant or varying the number of silicon atoms. We have found that changing the ellipsoid aspect ratio a non-obvious energy level structure is obtained. The implications for the infrared optical transitions and their relationship with the polarization of the radiation involved are discussed.     

苯磺酰苯胺类药物理化性能的研究

利用高效液相色谱和分光光度法，研究了新合成的5个苯磺酰苯胺类化合物的酸离解常数和脂溶性，结果表明，他们具有较弱的酸性和合适的脂溶性。预计会有较好的抗肝片吸虫活性。     

Ionic nanocomposites based on XNBR-OMg filled with layered nanoclays

Ionic elastomers based on carboxylated nitrile rubber (XNBR) crosslinked with magnesium oxide (OMg) and filled with layered nanoclays have been prepared. Two types of nanofillers were employed: a commercial one (Cloisite 15 A) and the other prepared in our laboratory (BCA-ODA). The properties of raw and vulcanized compounds have been studied in order to elucidate the effect of layered nanoclays. X-ray diffraction analysis shows that during compounding and crosslinking the macromolecular chains of rubber were intercalated in a commercial nanofiller, whilst our nanoclay was exfoliated. However, this fact does not affect the properties of compounds homogeneously. Vulcanization parameters, Mooney viscosity and decay and rheological properties were affected depending on the filler type. Mechanical properties were not significantly varied, but glass transition temperature and ionic transition temperature were shifted in comparison with those of the unfilled compound.     

Recoil distance half-life measurements of the excited states in 145Sm

A recoil distance method was used to measure half-lives of the excited states of ₁₄₅Sm. The reaction used was ₁₃₉La(₁₀B, 4n)₁₄₅Sm. A plunger system was used. Half-lives were determined for two excited states for the first time. The yrast 27/2₊ state was found to have a half-life of 1.1 ± 0.2 ns corresponding to the retardation of 3.1 × 10₋₄ comparing with the single particle estimate of M1. The excitation energy of this state was well reproduced by the shell model calculation having a mixed configuration of [π{h^11/2(g^7/2)₋₂ (d^5/2)₋₁}¹⁰⁻, νf^7/2] + [π{h^11/2(g^7/2)₋₁}⁹⁻,νh^9/2]. Another retarded E1 transition was also found in a decay of a 21/2₊ state. Its retardation was 1.6 × 10₋₄ comparing with the single particle value. Received: 9 September 1997 / Revised version: 12 June 1998     

Pseudo-spin as a relativistic symmetry

The existence of broken pseudo-spin symmetry in the Pb nucleus has been studied in the relativistic mean field approach using realistic Lagrangian parameters. Its relationship to spin orbit splitting and the vanishingly small surface delta character of the mean spin orbit potential are investigated. In the ²⁰⁸Pb nucleus the broken pseudo-spin doublets are found to exist above the neutron (proton) Fermi surfaces. Received: 16 April 1998 / Revised version: 26 June 1998     

溴化环氧/Novolacs体系在CEM-3板中的应用

分别以PN、BPFN和BPAN为溴化环氧A80的固化剂,以DMP-30、HMTA和2-MZ为促进剂制备CEM-3覆铜板,研究了这三种线型酚醛树脂作为固化剂对CEM-3覆铜板力学性能、电性能、吸水性和耐热性等的影响.结果表明,以三种线型酚醛树脂为固化剂制备的CEM-3覆铜板的力学性能相近,而吸水性由高至低的顺序为PN＞BPFN＞BPAN,介电性能由高至低的顺序为BPFN≈BPAN＞PN,Tg由高至低的顺序为PN＞BPFN＞BPAN.由BPAN和BPFN为固化剂制备的CEM-3覆铜板经150℃/2h后处理,耐变色性明显优于PN为固化剂制备的CEM-3覆铜板.     

TiZSM—48型分子筛的快速合成及性能

在Na_2O-1.6-C_6H_(14)N_2-SiO_2-TiO_2-H_2O体系中首次用快速动态法和静态法合成了TiZSM-48型分子筛,考察了两种合成方法的晶化动力学。利用XRD、IR、XPS、SEM、DRS、TG-DTA等测试手段对TiZSM-48型分子筛进行了表征,结果表明,Ti进入了分子筛骨架,动态法合成比静态法合成快得多,且样品的晶粒较小。热分析表明,两种方法合成的样品热稳定性均较好。     

3-(3′-吡啶基)-6-芳基-1，2，4-三唑并[3，4-b]-1，3，4-噻二唑衍生物基态和激发态性质

用密度泛函B3LYP方法对3-(3'-吡啶基)-6-芳基-1,2,4-三唑并[3,4-b]-1,3,4-噻二唑衍生物(芳基为苯基、3-吡啶基和苯乙烯基)进行基态几何构型全优化,计算分子的电离势I_p和电子亲和势E_A等相关能量,并用Zerner间略微分重叠(ZINDO)和含时密度泛函(TDDFT)方法计算吸收光谱,用单组态相互作用方法(CIS)优化三种化合物分子的S_1激发态结构,分析其能量与发射光谱的关系,计算溶剂中分子的吸收和发射光谱,并与实验结果对照.计算结果表明,从3-(3'-吡啶基)-6-苯基-1,2,4-三唑并[3,4-b]-1,3,4-噻二唑分子(化合物A)到3-(3'-吡啶基)-6-(3'-吡啶基)-1,2,4-三唑并[3,4-b]-1,3,4-噻二唑分子(化合物B)以及3-(3'-吡啶基)-6-对乙烯苯基-1,2,4-三唑并[3,4-b]- 1,3,4-噻二唑分子(化合物C)的电子亲和势依次增大,愈来愈容易接受电子,吸收光谱和发射光谱红移.     

Stationary phase properties of the organic molten salt ethylpyridinium bromide in gas chromatography

Summary The organic molten salt, 1-ethylpyridinium bromide, is suitable for use as a stationary phase in gas chromatography. It has a usable liquid temperature range of 110 to 160°C. It undergoes a single phase transition at 110°C which corresponds to the bulk melting point. Below the melting point the phase may be used as a selective adsorbent, although column efficiency and peak symmetry deteriorate as the temperature is lowered from the melting point. Above the melting point, ethylpyridinium bromide can be used to separate a wide variety of organic compounds retaining strongly those compounds possessing large dipole or hydrogen bonding functional groups.