肼在金属表面上分解机理的理论研究

键指数归一-二次指数势(Unity Bond Index-Quadratic Exponential Potential, UBI-QEP)法被用于研究肼在Fe, Ru, Pt和Cu表面上的分解机理. 研究结果表明, 肼在金属上优先发生N—N键断裂, 金属活性顺序是Ru~Fe>Pt>Cu, 但不同金属上呈现出不同的产物选择性. 在Fe, Ru上产物主要为N2和H2, 其通过N2Hx物种形成的可能性较低, 金属活性顺序为Ru>Fe; 而在Cu, Pt上最终产物为NH3, N2和H2, 其中H2和N2的形成可能部分源于中间体物种N2H的转化, 金属的活性顺序为Pt>Cu.     

Density Functional Theory Study on the Adsorption of CN on Transition Metal M（100） （M = Ni,Pd, Pt,Cu, Ag and Au） Surfaces

The adsorption of cyanide on the top site of a series of transition metal M（100） （M = Cu, Ag, Au, Ni, Pd, Pt） surfaces via carbon and nitrogen atoms respectively, with the CN axis perpendicular to the surface, has been studied by means of density functional theory and cluster model. Geometry, adsorption energy and vibrational frequencies have been determined, and the present calculations show that the adsorption of CN through C-end on metal surface is more favorable than that via N-end for the same surface. The vibrational frequencies of CN for C-down configuration on surface are blue-shifted with respect to the free CN, which is contrary to the change of vibrational frequencies when CN is adsorbed by N-down structure. Furthermore, the charge transfer from surface to CN causes the increase of surface work function.     

Study on the Reaction Mechanism for Carbon Dioxide Reforming of Methane over supported Nickel Catalyst

The adsorption and dissociation of methane and carbon dioxide for reforming on nickel catalyst were extensively investigated by TPSR and TPD experiments. It showed that the decomposition of methane results in the formation of at least three kinds of surface carbon species on supported nickel catalyst, while CO2 adsorbed on the catalyst weakly and only existed in one kind of adsorption state. Then the mechanism of interaction between the species dissociated from CH4 and CO2 during reforming was proposed.     

金属表面在反射方向产生光学二次谐波的研究(Ⅱ)

利用不同偏振态入射光在银和铝表面上产生的光学二次谐波.本实验对这些金属的表面非线性极化源进行了研究.实验结果表明,Rudnick和Stern引入的、描述垂直于金属表面的面谐波电流的唯象参数“α”,应在-2和-7之间(倍频光波长为0.532μm).这与过去理论计算及实验测量值都有较大的不同;实验结果还表明,参数α值随入射角略有变化.本实验还首次验证了,衡量平行于金属表面的面谐波电流的唯象参数b≈-1的理论计算值.     

基于一种易于制作的混合型表面等离激元波导结构的超紧凑截线滤波器

提出并分析了一种结构紧凑的截线型滤波器。该滤波器建立在一种硅基混合型表面等离激元波导结构上。与通常的混合等离激元结构相比,该波导结构在制作时只需对顶部的一层硅材料进行刻蚀,不需在光刻步骤进行对准和套刻,工艺简单易行。该截线滤波器由一截突柱波导与直波导耦合组成,并采用三维时域有限差分方法对其频谱响应进行模拟计算。计算结果表明该滤波器与现有文献中的二维金属-绝缘体-金属波导截线滤波器具有类似的频谱特性。另外,还进一步分析了截线部分及波导自身尺寸对器件输出频谱的影响。     

Self-Organized Micro-Columns and Nano-Spheres Generated by Pulsed Laser Ablation of Ti/A1 Alloy in Water

Dense arrays of micro-columns are formed on the surface of Ti-AI alloy by cumulative nanosecond pulsed laser ablation in water. The fabric-like structure characterized by Ti-A1 nano-spheres absorbed on micro-duster in liquid is most likely responsible for the occurrence of laser micro-etching and localized melting, resulting in continuous deepening of micro-holes and the formation of micro-columns. Laser induced plasma spectroscopy is carried out to reveal the effect of micro-columns on subsequent pulse laser ablation. The intensity of spectral lines from Ti ions by additional laser ablation of the modified spot is higher than that created over a smooth surface. These results suggest that the micro-columns lead to an enhanced absorption of the following laser energy. The proposed results and relevant discussions are of importance for the development of light-trapping coatings on a metal surface.     

From self-assembly to quantum guiding: A review of magnetic atomic structures on noble metal surfaces

Recent advances in the study of magnetic atomic structures on noble metal surfaces are reviewed. These include one- dimensional strings, two-dimensional hexagonal superlattices, and novel structures stabilized by quantum guiding. The combined techniques of low-temperature scanning tunneling microscopy, kinetic Monte Carlo simulations, and ab initio calculations reveal that surface-state-mediated adatom-step and adatom-adatom interactions are the driving forces for self- assembly of these structures. The formation conditions are further discussed by comparing various experimental systems and the kinetic Monte Carlo simulations. Using scanning tunneling spectroscopy and tight-binding calculations together, we reveal that the spectra of these well-ordered structures have characteristic peaks induced by electronic scattering processes of the atoms within the local environment. Moreover, it is demonstrated that quantum confinement by means of nano-size corrals has significant influence on adatom diffusion and self-assembly, leading to a quantum-guided self-assembly.     

功能纳米结构的组装和物性调控

功能纳米结构的组装与物性调控是纳米电子器件前沿基础研究领域的重要问题.本文对我们实验室在纳米自组装结构和物性调控方面的主要研究进展进行介绍.对扫描隧道显微镜(STM)的成像机制和针尖功能化问题进行了研究和探讨.选用不同的策略和方法来实现功能分子在金属单晶基底上的可控自组装,形成各种自组装有序结构,通过磁性分子吸附构型的改变来实现对金属表面上单分子自旋态的量子调控.     

Reliable Lateral Manipulation of Single Adatom on Metal fcc（lll） Surfaces with a Single-Atom Tip

Using molecular statistics simulations based on the embedded atom method potential, we investigate the reliability of the lateral manipulation of single Pt adatom on Pt（111） surface with a single-atom tip for different tip heights （tip-surface distance） and tip orientations. In the higher tip-height range, tip orientation has little influence on the reliability of the manipulation, and there is an optimal manipulation reliability in this range. In the lower tip- height range the reliability is sensitive to the tip orientation, suggesting that we can obtain a better manipulation reliability with a proper tip orientation. These results can also be extended to the lateral manipulation of Pd adatom on P d （111） surface.