The properties and structures of the mono- and the di- vacancy in Cu crystal

The structures and energies of formation and migration of the mono- and di-vacancy in Cu crystal have been described and calculated with modified analytical embedded atom method (MAEAM). The lattice relaxation is considered with molecular dynamics (MD) method at T=0 K. The results show the FN di-vacancy is the most stable and likely occurs in practice from the energy minimization. Compared with the mono-vacancy, the formation energy of the FN di-vacancy is higher than that of a mono-vacancy, but lower than that of two isolated mono-vacancy. The preferred migration mechanism of the FN di-vacancy is multi-jump of either vacancy (rotating the di-vacancy). The calculated migration energy of the FN di-vacancy is lower than that of a mono-vacancy, so the FN di-vacancy is easier to migrate. All of the calculated results are in good agreement with the experimental values.     

Absorption Complex between Porphyrin and Phenothiazine in Reverse Micelles

Porphyrin derivatives attract much more interest in photodynamic therapy (PDT). Their importance as therapeutic drugs and targeting agents has been widely recognized1, and many of the efforts have been put towards crafting new porphyrin-based molecular entities to achieve enhanced tumor localization, better tissue penetration and increased singlet oxygen quantum yield2. The states of porphyrins in tissue models such as micelles, lipid bilayers are extensively investigated focusing more or l…     

原子氢在Be(1010)薄膜上吸附的第一性原理计算

对原子氢在Be(1010)薄膜表面的吸附性质做了第一性原理计算研究.根据原子面间距的不同，可把Be(1010)表面分为两种.计算结果表明，原子氢在这两种表面上的吸附性质显著不同.为阐明和分析这些不同，系统计算和分析了Be(1010)薄膜的表面电子结构、电子功函数、平均静电势和局域电荷密度.这些物理量都自洽地表明，吸附过程中原子氢和表面铍原子间的电荷转移过程对于两种表面是完全不同的.对于L型表面来说，电荷由吸附原子氢向表面Be原子层转移，而对于S型表面而言，电荷转移过程恰恰相反. 关键词： 表面能 功函数 量子尺度效应     

Global Existence and Exponential Stability of Smooth Solutions to a Full Hydrodynamic Model to Semiconductors

 We study a full hydrodynamic semiconductor model in multi-space dimension. The global existence of smooth solutions is established and the exponential stability of the solutions as is investigated. Received November 14, 2000; in revised form March 25, 2002 Published online August 5, 2002     

准二维无序系统的电子结构

对形如N_t×N_l型准二维无序系统，只考虑格点之间的最近邻跳跃积分，采用特殊的格点编号方案，在单电子近似下，系统的哈密顿量可表示为简明对称矩阵，借助豪斯荷尔德变换将其约化为对称三对角矩阵，再利用负本征值理论及传输矩阵等方法,对系统态密度、局域长度及电导等电子结构特性进行数值计算. 重点研究了准一维四平行链和五平行链无序系统， 将结果与一维单链、准一维双链及三链系统进行对比，发现随维度的增加，系统的能带有所展宽，能态密度分布发生很大的变化，其峰值数量呈偶数规律增加. 并且在能带中心处存在有局域长度大于系统大小的扩展态，处于这些态下的系统具有较大电导. 从单链到多链，相当于扩大了系统的关联范围，使系统出现了类似非对角长程关联的行为. 关键词： 准二维无序系统 态密度 局域长度 电导     

金刚石窗口冷却Yb3+∶YAG DPSSL设计

针对高功率二极管重复率抽运的V型非稳腔Yb3+∶YAG激光头，提出了利用金刚石窗口冷却和直接水冷相结合的复合冷却设计.在YAG片的抽运面进行直接水冷，同时在激光提取面利用金刚石窗口冷却介质.金刚石优异的导热性能不仅能够有效地冷却激光介质，还能消除横向的温度梯度，解决了高功率激光器冷却和高功率抽运的矛盾.模拟结果表明对掺杂10 at %厚度为1.6 mm的Yb3+∶YAG片在抽运功率密度为20 kW/cm2，重复频率为10 Hz的条件下，要将最高温度控制在可接受的范围内（比如320 K），周围冷却水的对流换热系数约为4000 W/m2K.     

空气中水含量的计算及其在色谱分析中的应用

本文介绍了空气中水含量的计算式并编制了空气中的水含量表。实验证明,表上的数据适用于色谱分析。     

具常数特征拟线性双曲型方程组Cauchy问题

考虑具常数特征拟线性双曲型方程,提出一个新的可化约方程组的方法,证明了具常特征方程组Cauchy问题经典解的整体存在性定理.同时构造一些例子说明一些有趣的现象.     

HIRFL注入器PIG离子源的研制

本文介绍了兰州重离子加速器(HIRFL)的注入器(SFC)所用PIG离子源的研制和改进工作,使用新研制的PIG源,已在注人器SFC上获得了5μA的O_(16)~(5+)及10μA的C_(16)~(4+)的离子束。