Existence of Surface Waves and Band Gaps in Periodic Heterogeneous Half-spaces

We find a sufficient condition for the existence of surface (Rayleigh) waves based on the Rayleigh-Ritz variational method. When specialized to a homogeneous half-space, the sufficient condition recovers the known criterion for the existence of subsonic surface waves. A simple existence criterion in terms of material properties is obtained for periodic half-spaces of general anisotropic materials. Further, we numerically compute the dispersion relation of the surface waves for a half-space of periodic laminates of two materials and demonstrate the existence of surface wave band gaps.     

核磁共振数据的参数化谱分析方法

讨论参数化谱分析方法的基本原理以及基于高阶Yule-Walker方程组的参数计算方法,提出了一种新的从数据中估计谱线根数的方法,实验表明,该方法是有效的。     

测定核间距的不对称2D NOESY方法2.Cis-Pt(NH3)2(Guo)2Cl2的不对称2D NOESY实验研究

应用不对称2DNOESHY实验方法研究了顺铂配合物Cis-Pt (NH₃)₂(Guo)₂Cl₂的水溶液中的构象,表明鸟苷同铂配合后其糖环构象发生明显的变化。     

解大型线性方程组的ATOR方法

本文提出了一种数值求解大型稀疏线性方程组Ax=b的具有三个参数的迭代法,我们称之为ATOR法,并且指出,熟知的Jacobi法、Gauss-Seidel法,SOR法,AOR法和TOR法为其特例.同时,我们对具有某些性质的系数矩阵A——Hermite正定矩阵、H-矩阵、L-矩阵和对角占优矩阵,讨论了ATOR法的收敛性以及给出了迭代矩阵谱半径的表达式和上界估计。     

ComBn(m+n≤6)团簇的结构，电子特性和磁性研究

基于密度泛函理论和卡里普索结构预测方法,系统研究了ComBn(m+n≤6)团簇的结构,电子特性和磁性。首先,通过卡里普索结构预测方法获得了体系的基态和亚稳态结构。基于基态结构,利用HOMO-LUMO能隙,垂直电离势,垂直电子亲和势和化学硬度分析了掺杂体系的稳定性。最后,研究了基态结构对应的自然布局分布,自然电子组态等电子特性和磁性。     

气液界面微观结构研究的一种实验新方法

许多物理、化学和生物过程发生于气液界面,且受到局域微观结构的深远影响. 不同于液体的体相,分子取向是界面处微观结构突出的不对称特征之一. 本文综述了电子碰撞时间延迟质谱方法和近期取得的进展. 利用这个崭新的方法,不仅可以侦测得到利用小角度X射线或中子散射以及振动和频光谱方法获得的界面微观结构,同时也提供了一种研究气液界面处电子驱动化学反应的实验方案.     

Lp (?m × ?n) boundedness for the Marcinkiewicz integral on product spaces

L^p(R^m × Rⁿ) boundedness is considered for the multiple Marcinkiewicz integral. Some size conditions implying the L^p(R^m × Rⁿ) boundedness of the multiple Marcinkiewicz integral for some fixed 1 > p > ∞ are obtained.     

THE STRUCTURE AND APPROXIMATION OF A.S. SELF-SIMILAR SET

The structure of any a.s. self-similar set K(w) generated by a class of random elements {gn,wσ} taking values in the space of contractive operators is given and the approximation of K(w) by the fixed points {Pn,wσ} of {gn,ow} is obtained. It is useful to generate the fractal in computer.     

On the commutator of the Marcinkiewicz integral

boundedness is considered for the commutator of higher-dimensional Marcinkiewicz integral. Some conditions implying the and the boundedness for the commutator of the Marcinkiewicz integral are obtained.     

First-principles electronic structure calculations with molecular dynamics made easy

The technique of quantum molecular dynamics is reviewed, and a simplified approach based on a first-principles tight-binding implementation of local density theory is discussed. Several illustrations and applications of the theory are presented. Applying it to amorphous materials, we have developed a procedure for producing amorphous Si networks with small defect concentrations. Benchmark checks are made for atomic geometries at Si(111)-(2×1) and Si(001)-(2×1), p(2×2), and c(4×2) reconstructed surfaces. A simulation of a Scanning Tunneling Microscope tip interacting with a reconstructed surface is performed, and it is shown how the tip can alter the reconstruction of the surface. Simulation of a kinked Si(001) surface step and comparison to an unkinked step are also presented.