双金属团簇Cu12Fe吸附CO和H2的理论研究

基于第一性原理密度泛函理论(DFT)方法研究了Cu₁₂Fe团簇的结构稳定性、热力学稳定性和反应活性.计算得出正二十面体Fe原子核心团簇Ih-core比正二十面体Fe原子壳层团簇Ih-shell的热力学稳定性更强.通过分析吸附能讨论了CO和H₂在Ih-core团簇上的吸附构型.计算结果表明,Ih-core团簇以顶角Corner位吸附CO时吸附能最大,吸附模型最稳定,H₂吸附过程中发生了解离,两个氢原子均形成表面Facet位吸附构型.最后,通过分析前线轨道得到吸附过程的轨道信息.     

Infinite-dimensional Hamiltonian Lie superalgebras

The natural filtration of the infinite-dimensional Hamiltonian Lie superalgebra over a field of positive characteristic is proved to be invariant under automorphisms by characterizing ad-nilpotent elements. We are thereby able to obtain an intrinsic characterization of the Hamiltonian Lie superalgebra and establish a property of the automorphisms of the Lie superalgebra.     

超新星遗迹和活动星系核10TeV γ射线发射的实验探索

利用羊八井一期阵列从1990年6月到1993年10月的数据,采用等天顶角方法估计背景,寻找包括蟹状星云在内的58个超新星遗迹和包括Mrk421和Mrk501在内的25个活动星系核的10TeVγ射线稳定直流超出.利用李-马的方法,计算了这些候选源直流超出的显著性,没有出现统计上有显著意义的直流超出.采用Kolmogorov-Smirnov检验法,对这些候选源的数据样本偏离标准正态分布的程度进行了检验,没有发现显著偏离标准正态分布.最后,给出了它们的流强上限.     

不同切型BaTiO3晶体二波耦合特性研究

分析了光折变晶体的电光系数对二波耦合特性的影响,二波耦合能量转移方向不仅依赖于晶体中光生载流子的电荷符号以及入射光与晶体ｃ轴的相对取向,而且依赖于晶体光系数各分量的相对大小;这种特性别明显地表现在相向二波耦合作用中。     

二元Lennard-Jones液体的相分离过程及其扩散性质的分子动力学研究

采用分子动力学(MD)模拟方法,研究了二元体系中相分离过程、粒子的扩散系数以及相分离域尺寸大小随温度的变化规律.发现,相分离域随温度的生长过程可以分为两个阶段,分别是温度比较高的快速生长阶段和低温时的稳定生长阶段;相分离体系中系统的扩散激活能不是常数,而是一个随温度变化的函数,并且当温度高于60 K时,满足关系式E(T)=a+bT^c.讨论了组元尺寸的变化对相分离过程的影响.结果表明,随两组元中某一组元 关键词： 相分离 扩散 分子动力学模拟     

Particle-in-Cell/Monte Carlo Collision simulation of planar DC magnetron sputtering

In this paper a numerical simulation of a planar DC magnetron discharge is performed with the Particle-in Cell/Monte Carlo Collision （PIC/MCC） method. The magnetic field used in the simulation is calculated with finite element method according to experimental configuration. The simulation is carried out under the condition of gas pressure of 0.665 Pa and voltage magnitude of 400V. Typical results such as the potential distribution, charged particle densities, the discharge current density and ion flux onto the target are calculated. The erosion profile from the simulation is compared with the experimental data. The maximum erosion position corresponds to the place where the magnetic field lines are parallel to the target surface.     

Cascaded Optical Buffer Based on Nonlinear Polarization Rotation in Semiconductor Optical Amplifiers

A cascaded buffer based on nonlinear polarization rotation in semiconductor optical amplifiers is proposed, which is suitable for fast reconfiguration of buffering time at picoseconds. With the proposed buffer, sixty different buffer times are demonstrated at 2.5Gb/s.     

Hydrogel-Derived Honeycomb Ni3S4/N,P-C as an Efficient Oxygen Evolution Catalyst

The development of high-efficiency electrocatalysts with low costs for the oxygen evolution reaction (OER) is essential, but remains challenging. Herein, a new synthetic process is proposed to prepare Ni₃S₄ particles embedded in N,P-codoped honeycomb porous carbon aerogels (Ni₃S₄/N,P-HPC) through a hydrogel approach. The preparation of Ni₃S₄/N,P-HPC begins with the sol–gel polymerization of tripolyphosphate, chitosan, and guanidine polymer that contains metal-binding sites, allowing for the uniform incorporation of Ni ions into the gel matrix, freeze-drying, and subsequent carbonization under an inert atmosphere. This synthesis resolves difficulties in synthesizing the pure Ni₃S₄ phase caused by the instability of Ni₃S₄ at high temperature, while affording good control of the porous structure and N,P-doping of carbon aerogels. The synergy between the structural advantages of N,P-carbon aerogels (such as easily accessible active sites, high specific surface area, and excellent electron transport) and the intrinsic electrochemical properties of Ni₃S₄ result in the outstanding OER performance of Ni₃S₄/N,P-HPC, with overpotentials as low as 0.37 V at 10 mA cm⁻². The work outlined herein offers a simple and effective method for the development of carbon-based electrocatalysts for renewable energy conversion.