C72,La2@C72几何结构和电子性质的计算研究

采用密度泛涵理论(density functional theory,DFT)中的广义梯度近似(generally gradient approximation,GGA)对富勒烯C72和内掺金属La富勒烯La2@C72三种同分异构体的几何结构和电子结构进行研究.发现在C72的三种同分异构体中,满足独立五边形规则(isolated-pentagon-rule,IPR)的C72(D6d)结构最为稳定;在La2@C72三种同分异构体中,有着两对两两相邻五元环(twofused-pentagon)的La2@C72(#10611)结构最为稳定,而满足IPR的La2@C72(D6d)的结构变成了最不稳定结构.从能级图和态密度图分析得知,笼子稳定性的变化与La原子的原子轨道与C72原子轨道之间的杂化有关.Mulliken电荷分析得知,La2@C72(#10611)的两个La原子共转移了约3个电子给C72,并且,它们几乎分布在整个C笼上,形成的电子结构为La23+@C3-72.净自旋分析得知,La2@C72(#10611)中La原子磁性完全淬灭.     

Electrochemical Recovery of Silver from Lead Alloys in Chloride Melts

Electrochemical separation of lead-silver alloys into the constituents by thin-layer electrolysis in molten electrolytes, with bismuth as metal separator, is studied. It is proposed to determine the extent of component recovery by potentiometry.     

An unstructured mesh finite volume method for modelling saltwater intrusion into coastal aquifers

In this paper, a two-dimensional finite volume unstructured mesh method (FVUM) based on a triangular background interpolation mesh is developed for analysing the evolution of the saltwater intrusion into single and multiple coastal aquifer systems. The model formulation consists of a ground-water flow equation and a salt transport equation. These coupled and non-linear partial differential equations are transformed by FVUM into a system of differential/algebraic equations, which is solved using backward differentiation formulas of order one through five. Simulation results are compared with previously published solutions where good agreement is observed.     

Odd-Excited Binomial States of the Radiation Field and Some of Their Statistical Properties

In this paper a new state called odd-excited binomial state (OEBS) is introduced. It interpolates between the odd number state and the odd-excited coherent state. We discuss some statistical properties, such as the Glauber second-order correlation function and squeezing phenomenon (normal and amplitude-squared squeezing) for this state. The quasiprobability distribution functions (Husimi Q-function and Wigner W-function) are also examined.     

〈111〉晶向冲击加载下单晶铜中纳米孔洞增长的早期动力学行为

利用分子动力学方法模拟计算了单晶铜中纳米孔洞在沿〈111〉晶向冲击加载下增长的早期过程.测量发现不同加载强度下等效孔洞半径随时间近似成线性变化.观测到单孔洞增长的两种位错生长机理：加载强度较低时，只在沿着冲击加载方向的孔洞顶点附近区域有位错的成核和运动；而随着加载强度超过一定阈值，在沿冲击加载和其垂直方向的孔洞顶点区域都观察到位错的成核和运动.在前一种机理作用下，孔洞只沿加载方向增长；在后一种机理作用下，孔洞同时沿加载和垂直于加载方向增长.分析孔洞表面原子的位移历史，发现沿加载及与其垂直方向的孔洞顶点沿径向的速度基本恒定，由此提出了一个孔洞生长模型，可以解释孔洞增长的线性生长规律. 关键词： 纳米孔洞 分子动力学 冲击加载 位错     

Effect of trapping centers of luminescent properties of bismuth orthogermanate

Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 54, No. 6, pp. 970–975, June, 1991.     

Self-transparency effect in a twisted nematic liquid crystal cell

In a twisted nematic liquid crystal cell we report and study the self-transparency effect induced by the creation of an isotropic droplet. A simple theoretical model is presented and good agreement with experimental data is found. In a two beams configuration transistor-like behavior is observed and theoretically discussed.     

New universality classes in “Percolative” dynamics

We study a site analogue of directed percolation. Random trajectories are generated and their critical behavior is studied. The critical behavior corresponds to that of simple percolation in some of the parameter space, but elsewhere the exponents reveal new universality classes. As a byproduct, we use the model to make an improved estimate of the percolation hull exponents and to calculate the site percolation probability for the square lattice.     

Observation of the nonlinear effect in relativistic Thomson scattering of electron and laser beams

Thomson scattering of high-power laser and electron beams is a good test of electrodynamics in the high-field region. We demonstrated production of high-intensity X-rays in the head-on collision of a CO₂ laser and 60-MeV electron beams at Brookhaven National Laboratory, Accelerator Test Facility. The energy of an X-ray photon was limited at 6.5 keV in the linear (lowest order) Thomson scattering, but the nonlinear (higher order) process produces higher energy X-rays. We measured the angular distribution of the high-energy X-rays and confirmed that it agrees with theoretical predictions.