双频激光泵浦光纤放大器中的原子相干效应

用密度矩阵的方法从理论上分析了不同频率的两个激光场混合泵浦的光纤放大器中，由光场诱导的原子相干效应。并由此引入相干修正因子，通过修正的速率方程讨论了两光场与原子的相干作用对放大器增益的影响。     

四苯基卟啉及其金属配合物在溴化银胶体上的表面增强喇曼光谱研究

研究了四苯基卟啉（H2TPP）及其金属配合物（AgTPP和MgTPP）在AgBr胶体上的表面增强喇曼光谱（SERS）。SERS光谱表明,吸附在ArBr胶体粒子表面的MgTPP和H2TPP分子分别发生银离子交换和银配位反应生成AgTPP,这种表面反应可能与激光照射有关。AgTPP分子在胶体粒表面的吸附导致卟啉大环的非平面化,使v8振动（M－N键伸缩振动）向高波数方向移动近10cm^-1。632.8nm激发下的表面喇曼谱以化学增强为主,而488.0nm激发下表面喇曼谱除化学增强效应外,还存在共振增强效应。     

有质量的弹簧的振动问题

弹簧振子是指轻弹簧系一物体所组成的系统.少数书刊则谈到质量为m的弹簧系一质量为M的物体所组成的振动系统,指出了它的振动周期是 其中k是弹簧的倔强系数,但是对于此式的来源或者不谈或者只从振动的观点作了不严格的推证. 本文试用波动的观点对有质量弹簧的振动问题作些严格的讨论.一弹簧中的波动方程 如图1所示,把原长为l、质量为m倔强系数为k的均匀柱形弹簧水平的放在光滑的桌面上,一端固定,一端系一质量为M的物体.当此系统受到沿x方向的扰动时,弹簧中将发生波动,其波动方程是其中y表示t时刻x处的位移.现在推导如下 波在弹簧中传播时,弹…     

Au(111)上烷烃硫醇SAMs表面应力的理论研究

应用已建立的关于金属表面吸附层中表面应力的统计热力学理论 ,计算了Au(111)上烷烃硫醇SAMs的表面应力及其与烷烃硫醇链长、吸附覆盖度的定量关系 .计算结果与实验相符 ,较好地解释了Berger等人的实验结果 ,特别是解决了在表面应力符号性质上理论与实验的矛盾 .在表面吸附层应力的多种物理起源中 ,通过底物的分子间作用力有着决定性的贡献 ,揭示了分子的吸附能间接地起着重要作用 .这与阴离子化学吸附体系Cl-/Au(111)的有关研究结果相同 .     

ClONO2异构化反应和分解反应的理论研究

用B3LYP/6 31+G(d)和MP2 (Full) /6 31+G(d)优化ClONO2 及其分解反应和异构化反应的过渡态和产物的分子结构 .在B3LYP/6 31+G(d)水平上计算了相关分子的振动频率 .ClONO2 的几何结构、振动频率和红外强度与实验测量值符合得很好 .找到了未曾报道的立体异构体 .对这一立体异构体进行了高级别理论方法CCSD(T) /6 311G(d)和QCISD(T) /6 311G(d)的几何结构优化和振动频率计算 ,表明它是一个稳定的立体异构体 .在所研究的几种反应中 ,ClONO2 分解为NO2 +ClO是最容易进行的反应 .而ClONO2 异构为立体异构体的反应是最难进行的反应 .其所需克服的过渡态的能垒为 4 81.5 2kJ/mol,而反应吸收能量为 2 99.85kJ/mol.次难进行的是ClONO2 经TS1到反应中间体M1,再经TS12而分解为ClNO +O2 的反应 .这个反应通道所需克服过渡态的能垒为 4 2 1.5 5kJ/mol,反应吸收能量为 15 7.98kJ/mol.从以上分析可知 ,和ClO +NO2 反应生成ClONO2 比较 ,ClONO2 具有较好的稳定性 .     

Field Emission from Silicon Nanocrystallite Films with Compact Alignment and Uniform Orientation

Patterned silicon nanocrystallite (SINC) films were fabricated on (100) orientation p-type boron-doped sificon wafer by the hydrogen ion implantation technique and the anodic etching method. The efficient field emission with low turn-on field of about 3.5V/μm at current density of 0.1μA/cm^2 was obtained. The emission current density from the SiNC films reached 1mA/cm^2 under a bias field of about 9.1V/μm. The experimental results demonstrate that there are great potential applications of the SiNC films for fiat panel displays. A surface treatment with hydrogen plasma was performed on the SiNC films and a significant improvement of emission properties was achieved.     

用符合计数研究“钚的质量属性”与“氧化钚不存在属性”

符合计数的测量量为总中子计数和符合计数，而未知量有（α，n）中子与自发裂变中子之比α、泄漏增殖系数M1以及钚-240的质量。符合计数与源中子泄漏复度分布的二阶矩成正比。对MCNP程序进行修改，加入自发裂变源与（α，n）中子源的跟踪功能，直接得到了中子泄漏复度分布的二阶矩。     

锂离子电池掺钴正极材料电子结构的DV-Xa研究

采用原子基表示的第一原理赝势方法，计算了正极材料LiMn2O4的电子结构，发现LiMn2O4的价带主要是由Mn(8)和Mn(9)的3d轨道和O(7)、O(6)、O(4)的2p轨道构成，导带主要是由Mn(8)和Mn(9)的3d轨道和O(7)的2p轨道构成．通过计算Li5Mn2C0O8的电子结构，发现在LiMn2O4中用钴离子取代16d位锰离子将使电极材料的费米能减小，放电电压降低；锂离子的净电荷增大，锂离子与氧离子的相互作用增强，可逆容量降低；同时由于价带宽度变窄，Co-O键间的相互作用比Mn-O键间的相互作用强，所以，结构稳定性增加，电极循环性能改善．     

Preparation of Cu（In,Ga）Se2 Thin Film Solar Cells by Selenization of Metallic Precursors in an Ar Atmosphere

Cu（In, Ga）Se2 thin films are deposited on Mo-coated glass substrates by Se vapour selenization of sputtered metallic precursors in the atmosphere of Ar gas flow under a pressure of about 10 Pa. The in situ heat treatment of as-grown precursor leads to the formation of a better alloy. During selenization, the growth of CuInSe2 phase preferably proceeds through Se-poor phases as CuSe and InSe at relatively low substrate temperature of 250℃, due to the absence of In2Se3 at intermediate stage at low reactor pressure. Subsequently, the Cu（In,Ga）Se2 phase is produced by the reactive diffusion of CuInSe2 with a Se-poor GaSe phase at high temperature of up to 560℃. The final film exhibits smooth surface and large grain size. The absorber is used to fabricate a glass/Mo/Cu（In, Ga）Se2/CdS/ZnO cell with the total-area efficiency of about 7%. The low open-circuit voltage value of the cell fabricated should result from the nonuniform distribution of In and Ga in the absorber, due to the diffusion-controlled reaction during the phase formation. The films, as well as devices, are characterized.     

Molecular Dynamics Simulations of Helium Behaviour in Titanium Crystals

Molecular dynamics simulations are performed to investigate the behaviour of helium atoms in titanium at a temperature of 30OK. The nucleation and growth of helium bubble has been simulated up to 50 helium atoms. The approach to simulate the bubble growth is to add helium atoms one by one to the bubble and let the system evolve. The titanium cohesion is based on the tight binding scheme derived from the embedded atom method, and the helium-titanium interaction is characterized by fitted potential in the form of a Lennard-Jones function. The pressure in small helium bubbles is approximately calculated. The simulation results show that the pressure will decrease with the increasing bubble size, while increase with the increasing helium atoms. An analytic function about the quantitative relationship of the pressure with the bubble size and number of helium atoms is also fitted.