Surface rumpling of cubic CaTiO3 from density functional theory

In this paper, the structure of cubic CaTiO3 （001） surfaces with CaO and TiO2 terminations has been studied from density functional calculations. It has been found that the Ca atom has the largest relaxation for both kinds of terminations, and the rumpling of the CaO-terminated surface is much larger than that of TiO2-terminated surface. Also we have found that the metal atom relaxes much more prominently than the O atom does in each layer. The CaO-terminated surface is slightly more energetically favourahle than the TiO2-terminated surface from the analysis of the calculated surface energy.     

利用微悬臂梁表面应力研究聚N-异丙基丙烯酰胺分子的构象转变

提出了一种基于微悬臂梁传感技术研究大分子折叠/构象转变的新方法.通过分子自组装的方法将热敏性的聚N-异丙基丙烯酰胺(PNIPAM)分子链修饰到微悬臂梁的单侧表面，用光杠杆技术检测温度在20—40℃之间变化时由于微悬臂梁上的PNIPAM分子在水中的构象转变所引起的微悬臂梁变形.实验结果显示：在升温过程中，微悬臂梁的表面应力发生了变化并且导致微悬臂梁产生了弯曲变形，这个过程对应着微悬臂梁上的PNIPAM分子从无规线团构象到塌缩小球构象的构象转变.在降温过程中，微悬臂梁发生了反方向的弯曲变形，这对应着PNIPA 关键词： 构象转变 聚N-异丙基丙烯酰胺分子链 表面应力 微悬臂梁     

Growth Behavior of CdS Nanoparticles Embedded in Polymer and Sol-Gel Silica Matrices: Relationship with Surface-State Related Luminescence

Chemical techniques were employed to synthesize CdS nanoparticles embedded in polymer (PEG 300) and sol-gel silica matrices. Systematic growth of particles (radius 3–9 nm) was obtained by adjusting post-deposition annealing temperature and time to examine the dependence of surface-state–related luminescence on particle size. Photoluminescence (PL) peak energy showed a linear dependence with a gentle slope in the weak confinement region and a steep slope in the strong confinement region, the divergence being observed near the excitonic Bohr radius for CdS. The empirical relation proposed for the weak confinement region could be used for estimating chemically prepared CdS nanoparticle size with a high degree of reliability from PL peak energy.     

An efficient calculation algorithm for focusing by plane ultrasonic transducers

In the present paper, we simulate focused wave fields generated by a system of plane transducers used in an immersion ultrasonic technique. The ultrasonic beam penetrates into the elastic medium through the fluid-solid boundary. A real-time computer algorithm is proposed to calculate stress components in the solid medium. It is shown that a good focusing wave structure can be provided by a pair of plane rectangular transducers, inclined with respect to each other and to the beam acoustic axis.     

Pt(110)表面自吸附原子能量和力的改进分析型嵌入原子法分析

采用改进分析型嵌入原子法计算了Pt(110)表面自吸附原子的能量和法向力.当Pt吸附原子位于Pt(110)表面第一层原子的二重对称洞位上0.11nm时最稳定.Pt吸附原子的最佳迁移路径是由一个二重对称洞位沿密排方向迁移到最近邻的另一个二重对称洞位.在吸附原子远离表面的过程中，将依次经过排斥、过渡和吸引等三个区域.在排斥区和过渡区，由于吸附原子与表面原子间强的相互作用势，吸附原子的能量和法向力的形貌图均为(110)面原子排列的复形，与对势理论和嵌入原子法得到的结果一致.在吸引区，由于多体相互作用及晶体中原子 关键词： 金属表面 自吸附 能量 力     

Simulation of a turbulent premixed open V-shaped flame using contour advection with surgery

Despite its capability of high spatial resolution, simulation of turbulent flows with traditional Lagrangian (front tracking) scheme is often discouraged by numerical instability caused by clustering of marker nodes and topological changes of fronts. Contour advection surgery (CAS), being a robust front tracking scheme, can limit the growth of front complexity during simulation without jeopardizing accuracy or efficiency. This allows it to open up an advantage over traditional front-tracking schemes. It has already been demonstrated that CAS, with incorporation of the reaction sheet model, can accurately simulate the propagation and advection of a turbulent premixed V-shaped flame. In this study, it is further tested with 10 values of vortex circulation. A range of upstream turbulence levels of 1.8–19.8% was obtained. Results indicate that upstream turbulence increase the average flame length, flame zone area and the overall burning rate. Flame surface density Σ was also estimated. Maximum values of Σ obtained lie in the range 0.1–1.4 mm⁻¹. Skewness towards the burnt region was observed in all profiles of Σ. Similar to results from laboratory experiments, it was found that Σ values decreases with upstream turbulence. From this study, the ability of CAS to cope with intense turbulence is demonstrated and a better quantitative understanding on the scheme has also been acquired.     

Theoretical STM images of alkaline-earth metal adsorbed Si(1 1 1)3 × 2 surfaces

We have performed total-energy calculations to study theoretical scanning tunneling microscopy (STM) images of the Si(1 1 1)3 × 2 surfaces induced by the adsorption of alkaline-earth metals (AEMs). Previously, in a series of works on Ba/Si(1 1 1) system, we have found that the observed Si(1 1 1)3 × 1-Ba LEED phase indeed has a 3 × 2 periodicity with a Ba coverage of 1/6 ML and the HCC substrate structure. Based on results of the Ba case, we proposed that the HCC structure is also adopted for other AEM atoms, which was confirmed by our recent work. In this paper, we mainly report the STM simulations for different AEM systems to compare with existing experimental data. We discuss the difference in the detailed STM images for different AEM adsorbates. Especially, the difference in filled-state images between Mg and other AEM atoms is attributed to the strong Mg-Si interaction.     

C波段平面异向介质设计及其后向波特性验证

提出了一种工作在C波段的新型平面结构异向介质，它除了带宽宽和损耗小外，还具有体积小、结构简单的优点，而且能够实现工作频段的平移，频率平移范围为4—20 GHz.基于电磁波由自由空间入射半无限大异向介质平板的传输和反射数据，计算出了电波在其中传播时的相速随频率的变化曲线，结果表明所讨论的异向介质确实在预想的频段上表现出后向波特性；同时利用相位观察法进一步验证了上述的后向波特性，从而肯定了异向介质的存在. 关键词： 异向介质 宽频带 小单元 后向波特性     

声表面波对GaAs(110)量子阱发光特性的调制

结合声表面波和光致发光谱在低温(15K)下对非故意掺杂的GaAs(110)量子阱结构的发光特性进行了研究.实验结果表明，由于声表面波的作用GaAs(110)量子阱的发光强度减弱,并且其对应的重空穴能级出现了分裂的现象，当施加的声波强度P_rf达到20dBm时，能级分裂ΔE达到了10meV.进一步讨论了声表面波对GaAs(110)量子阱圆偏振光自旋注入的影响. 关键词： 发光 GaAs量子阱 声表面波 自旋极化