四角晶相HfO2(001)表面原子和电子结构研究

采用基于第一性原理的密度泛函理论研究了四角晶相二氧化铪(t-HfO₂)体相及 其(001)表面的原子几何与电子结构.理论计算结果表明，t-HfO₂(001)表面不会 产生重构现象.与体相电子结构相比, t-HfO₂(001)表面态密度明显高于体相态 密度.其次，表面原子的态密度更靠近费米能级(E_F)，价带往低能量处移动，并 有表面态产生.计算结果表明了t-HfO₂表面禁带宽度明显低于体相的禁带宽度. t-HfO₂(001)的表面态产生以及表面禁带宽度减小是由于Hf原子与O原子的配位 数减少，表面原子周围的环境发生变化而引起的. 关键词： 密度泛函理论 2(001)')" href="#">t-HfO₂(001) 表面电子结构     

Ag+掺杂的立方相Y2O3:Eu纳米晶体粉末发光强度研究

采用化学自燃烧法制备了不同Ag⁺掺杂浓度的Y₂O₃:Eu纳米晶体粉末样品(［Y³⁺］∶［Eu³⁺］∶［Ag⁺］=99∶1∶X，X=0—3.5×10^-2)，以及通过退火处理得到了相应的体材料.根据X射线衍射谱确定所得纳米和体材料样品均为纯立方相.实验表明在纳米尺寸样品中随着Ag离子浓度的增加，荧光发射强度随之增加，当X=2×10^-2时达到最大值，其发光强度比X=0时提高了近50%.当Ag离子浓度继续增加，样品发光强度保持不变.在相应的体材料样品中则没有观察到此现象.通过对各样品的发射光谱，激发光谱，X射线衍射图谱，透射电镜(TEM)照片和荧光衰减曲线的研究，分析了引起纳米样品荧光强度变化的原因是由于Ag离子与表面悬键氧结合，从而使这一无辐射通道阻断，使发光中心Eu³⁺的量子效率提高；Ag⁺的引入所带来的另一个效应是使激发更为有效.这两方面原因使发光效率得到了提高.     

纳米级精度分光路双频干涉度量系统的设计

为完成快速、精确的外观轮廓度量,设计了一种新型纳米级精度分光路双频干涉度量系统。系统由低频差双频激光干涉度量模块和微探头及二维工作台两部分组成。微探针以轻敲式接近样品至几十纳米时,受原子力作用发生偏转,利用双频干涉模块度量其纵向偏转量,并对样品进行梳状式度量得到外观形貌。根据双频激光的实际光源,对原有双频干涉度量理论进行了改进提高。进行了系统组建和实验验证。结果表明:系统具有纳米级精度,可用于超精样品外观轮廓度量。     

355nm Nd∶YAG激光在H_2中的高效一级斯托克斯转换

对脉冲Nd∶YAG激光(355 nm)在H2和H2∶He-Ar混合气体中的受激拉曼散射(SRS)进行了研究。在0.5 MPa的氢气中,同时测量到从二级反斯托克斯到三级斯托克斯的多波长输出,其总转化效率达88%;而高压下只剩下一级和二级斯托克斯输出,其中二级斯托克斯最大能量转化效率达44%(对应量子效率为63%)。由于高级斯托克斯的竞争,纯氢气中一级斯托克斯的最大能量转换效率不超过43%。通过向3 MPa氢气中掺入2 MPaAr气后,很好地抑制了二级斯托克斯的产生,从而获得了能量转换效率高达71%(对应量子效率为83%)的一级斯托克斯输出。对四波混频和级联受激拉曼散射在氢气多级斯托克斯产生中的作用以及惰性气体对它们的影响进行了讨论。     

水斗非定常自由水膜流三维贴体数值模拟

本研究采用水斗三维非正交贴体坐标系进行了非定常自由水膜流动的数值解析。对不规则水斗内表面采用三维非正交贴体坐标系下离散点进行拟合,推导了曲面离散点的法向矢量和曲面微元面高斯曲率、平均曲率等几何特征量的计算公式,进而导出流体粒子在运动方向上曲率计算式。在水斗三维贴体坐标系中,还推导了流体粒子在水斗曲面上的运动控制方程。最后对某水轮机水斗内表面非定常自由水膜流进行了数值模拟,得到其非定常水膜流态分布。     

Synthesis and Reactions of Some New Pyrrolylfuro[2,3‐d]Pyrimidines and Pyrrolopyrazinofuropyrimidines

5‐Amino‐4‐methyl‐2‐phenyl‐6‐substitutedfuro[2,3‐d]pyrimidines ( 2a‐c ) were reacted with 2,5‐dimethoxytetrahydrfuran to afford the pyrrolyl derivatives 3a‐c . Compound 3a was chosen as intermediate for the synthesis of poly fused heterocycles incorporated furopyrimidines moiety 4–11 . Some of the synthesized compounds were screened for their antibacterial and antifungal activities.     

The Lamb-dip spectrum of methylcyanide: Precise rotational transition frequencies and improved ground-state rotational parameters

Methylcyanide, CH₃CN, is an important interstellar species, and therefore the accurate knowledge of precise rest frequencies for rotational transitions as well as ground-state rotational and hyperfine constants is needed. In this work the hyperfine structure of the millimeter- and submillimeter-wave spectra of CH₃CN has been further investigated. In addition, accurate THz measurements have been carried out for the first time. Consequently, the present investigation allowed us to provide the most accurate ground state rotational and hyperfine parameters known at the moment for CH₃C¹⁴N. To resolve the hyperfine structure of the rotational transitions observed, the Lamb-dip technique has been exploited. Both frequency-modulated and video-type detections have been employed.     

Influence of Azimuthal Structure of Surface Waves on Efficiency of their Excitation by Tubular Electron Beams

The excitation of eigen surface waves by tubular electron beams in cylindrical discharge devices is studied. The influence of the wave‐field azimuthal structure on the excitation efficiency and nonlinear stage of the plasmabeam instability is investigated both numerically and analytically. Analytical expressions for the saturation amplitude and excitation efficiency of the wave under study are derived. They are found to agree well with results obtained by numerical modelling of the plasma‐beam interaction presented in this paper. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)