脉冲氧碘化学激光器的动力学模拟研究

根据氧碘化学激光器的反应机理建立了一维预混脉冲出光理论模型,从理论上研究了碘原子密度、单重态氧密度及产率、其他组分密度和光学参量(输出耦合率、增益长度等)对单脉冲能量及脉宽的影响.分析了影响单脉冲能量和激光脉宽的内部动力学过程.讨论了出光过程中增益开关效应.计算的结果为优化脉冲氧碘化学激光器提供了理论依据.     

退火对B掺杂纳米金刚石薄膜微结构和电化学性能的影响

采用热丝化学气相沉积法制备B掺杂纳米金刚石薄膜,并对薄膜进行真空退火处理,系统研究了不同退火温度对B掺杂纳米金刚石薄膜的微结构和电化学性能的影响.结果表明,当退火温度升高到800 ℃后,薄膜的Raman谱图中由未退火时在1157,1346,1470,1555 cm^-1处的4个峰转变为只有D峰和G峰,说明晶界上的氢大量解吸附量减少,并且D峰和G峰的积分强度比I_D/I_G值变为最小,即sp²相团簇     

高浓度气体共振光声光谱信号饱和特性研究

采用恒流驱动耦合机械斩波技术在激光光声光谱装置上系统测量了5%—100%宽浓度范围甲烷气体的共振光声信号,发现在高浓度区共振光声信号呈现异常的饱和特征.基于气体吸收和光声光谱原理定量分析了光声信号饱和的主要原因及影响因素,研究表明,气体样本对入射光强吸收而导致的声源与本征共振模式的耦合系数改变是异常饱和的主要原因,并导出判定光声信号饱和深度的准则以用于判定高浓度气体饱和深度。     

A Protocol for Bidirectional Quantum Secure Communication Based on Genuine Four-Particle Entangled States

By swapping the entanglement of genuine four-particle entangled states, we propose a bidirectional quantum secure communication protocol. The biggest merit of this protocol is that the information leakage does not exist. In addition, the ideas of the ＂two-step＂ transmission and the block transmission are employed in this protocol. In order to analyze the security of the second sequence transmission, decoy states are used.     

Au_(38)团簇上小分子H_2O和O_2共同吸附的第一性原理研究

利用密度泛函理论(DFT)计算的方法,对O_2,H_2O单独吸附和共吸附在Au_(38)团簇上的吸附性质进行了结构,能量和电子分析.计算结果表明,O_2倾向于吸附在edge位,H_2O则倾向于吸附在top位.Au(100)表面较之Au(111)表面更有利于O_2,H_2O的吸附,这与实验结果相符合.H_2O和O_2共吸附研究表明,H_2O的存在促进了O_2的吸附.Mulliken和分态密度(PDOS)分析得出:在共吸附中,H_2O将部分电子转移给了O_2,促进了O_2的活化与解离,并生成了类似H_2O_2的中间态,从而为催化氧化反应提供了O活性物种.     

First-principles study of structural,electronic and optical properties of orthorhombic SrZrO3

We have investigated the structural parameters, electronic structure and optical properties of orthorhombic SrZrO₃ using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). Our calculated structural parameters are in good agreement with the previous theoretical and experimental data. Band structure, density of states and chemical bonding have been systematically studied. Furthermore, the complex dielectric function, refractive index, extinction coefficient, optical reflectivity, absorption coefficient, loss function and optical conductivity are calculated, which show an optical anisotropy in the components of polarization directions (100), (010) and (001).     

Evolution of geometrical structures,stabilities and electronic properties of neutral and anionic Li n Cu λ (n = 1–9, λ = 0, −1) clusters: compare with pure lithium clusters

The structural evolution, stabilities, and electronic properties of copper-doped lithium Li _n Cu^λ (n?=?1–9, λ?=?0, ?1) clusters have been systematically investigated using a density functional method at PW91PW91 level. Extensive searches for ground-state structures were carried out, and the results showed the copper tends to occupy the most highly coordinated position and form the largest probable number of bonds with lithium atoms. By calculating the binding energies per atom, fragmentation energies and the HOMO-LOMO gaps, we found LiCu, Li₇Cu, LiCu^?, Li₂Cu^? and Li₈Cu^? clusters have the stronger relative stability and enhanced chemical stability. The content and pattern of frontier MOs for the most stable doped isomers were analysed to investigate the bond nature of interaction among Li and Cu atoms. The results show some σ-type and π-type bonds are formed among them, and with small admixture of the Cu d characters. To achieve a deep insight into the electron localization and reliable electronic structure information, the natural population analysis and electron localization function were performed and discussed.