一维酞菁聚合物的从头算晶体轨道研究

用密度泛函自洽场晶体轨道方法计算了几种一维酞菁聚合物及其取代衍生物的能带结构和电子性质,得到这些聚合物均是半导体.研究发现,聚合方式和共轭程度的差异不仅影响能隙的大小,而且影响能带的形状.取代基对聚合物能带形状的影响不大,但取代基的电子特性对能带的位置高低起到一定的作用.     

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.     

Self-consistent field theory of adsorption of flexible polyelectrolytes onto an oppositely charged sphere

The adsorption of flexible polyelectrolyte （PE） with the smeared charge distribution onto an oppositely charged sphere immersed in a PE solution is studied numerically with the continuum self-consistent field theory. The power law scaling relationships between the boundary layer thickness and the surface charge density and the charge fraction of PE chains revealed in the study are in good agreement with the existing analytical result. The curvature effect on the degree of charge compensation of the total amount of charges on the adsorbed PE chains over the surface charges is examined, and a clear understanding of it based on the dependences of the degree of charge compensation on the surface charge density and the charge fraction of PE chains is established.     

封面说明

我们在本刊今年的封面上,纪念卢瑟福和玻尔这两位物理学大师先后相承的工作(即卢瑟福的原子结构的行星模型和玻尔的量子化的原子结构理论)以及他们二人的结识、合作百年.     

漂移管中离轴圆电子束的自洽场

研究连续束在圆截面的良导电束管内离轴传输问题。研究离轴圆形连续束在半径为Rw的束管内所激发的自洽电磁场，从而进一步求出束管表面上的面电荷分布σ（θ）、象电流分布K（θ）和电磁场分布。介绍所得结果的应用。     

W含温有界下状态方程参数的理论计算

在改进的Hartree-Fock-Slater原子模型的基础上，在中心场近似下用含能带效应的全动态电子判据处理自由电子与束缚电子的密度分布，提高了电子波函数、电子占据数等原子参数的计算精度.通过平均近似处理，给出了劈裂的能带，从而改善了物质电子状态方程的计算精度.结果部分详细计算了W元素的原子能量、电子压强、熵、定容热容及其它热力学参数     

朋原子结构与原子辐射理论看玻尔新思维的特征

玻尔提出原子理论过程中的创新思维具有显著的开放性、批判性、辩证性和非逻辑性特征，对当前的科技创新和科学教育有重要的启迪，促使我们对摆脱旧有观念束缚、充分利用直觉思维、恰当处理精确与的关系等问题进行了深入的思考。     

β-SiC(001)-(2×1)表面结构的第一性原理研究

利用缀加平面波加局域轨道(APW+LO)的第一性原理方法计算了β-SiC(001)-(2×1)表面的原子及电子结构. 原子结构的计算结果表明，与Si(001)-(2×1) 表面的非对称性Si二聚体模型不同，β-SiC(001)-(2×1)表面为对称性的Si二聚体模型，其二聚体的Si原子间键长也较大，为0.269nm. 电子结构的计算结果表明，在费米能级处有明显的态密度，因此β-SiC(001)-(2×1)表面呈金属性. 在带隙附近存在四个表面态带,其中的两个占有表面态带已由价带的同步辐射光电子能谱实验得到证实. 关键词： 碳化硅 缀加平面波加局域轨道方法 原子结构 电子结构     

创立量子力学的睿智才思(续2)——纪念矩阵力学和波动力学诞生80～81周年

1922年前后玻尔-索末菲的旧量子论在原子结构理论上取得辉煌成就的同时，它的致命弱点也开始暴露出来．反常塞曼效应是其一，原子光谱的多重线结构是其二，更不要说氢分子离子H2^＋问题了．一时多少杰出的物理学家为这些问题绞尽脑汁，设计了各种物理模型，提出一些“代用（德文Er-satz）”理论，诸如海森伯和泡利的Zwang之类，到头来还只得愁眉以对，一筹莫展．无怪乎海森伯把反常塞曼效应叫做“光谱项的动物学和塞曼植物学（Term Zoology and Zeeman Botany）”，意即在这个领域里物理学家只能像生物学家那样记录现象和描绘事实，提不出像样的理论．到1925年下半年，人们手里有了矩阵力学，问题是否可以解决了呢？万事俱备，只欠“东风”，那就是“自旋”．     

EXAFS study on the local atomic strucures around iron in glycosylated haemoglobin

Samples with 5.1%9.8% and 15.3% HbA1c were extracted from normal subjects and patients with slight and serious diabetes respectively.Extended x-ray absorption fine structure spectra of Fe K absorption were collected at the EXAFS experimental station of the Beijing Synchrotron Radiation Facility.The step-by-step fluorescent mode was employed with a count time of 10s per point.Several independent scans were averageed to eliminate the statistical nosie.Reference backscattering amplitudes and phaseshifts were calculated using the curve wave theory (FEFF code) of EXAFS.Apart from the nitrogen neighbors around the central iron atom,oxygen neighbours are also found.The Fe-Nbond length increases by about 0.02A for the sample with 15.3% HbAlc Compared with the others,but the Fe-Obond length is almost unchanged.With increasing of HbAlc concentration,the content of Hb increases and the content of HbO2 decreases.This demonstrates that the glycosylation of haemoglobin will decrease its ability to carry oxygen.