Ni(111)表面一氧化碳和氢共吸附的密度泛函理论研究

本文用密度泛函理论(DFT)的总能计算研究了一氧化碳和氢原子在Ni(111)表面上p(2×2)共吸附系统的原子结构和电子态，结果表明CO和H原子分别被吸附于两个对角p(1×1)元胞的hcp和fcc位置.以氢分子和CO分子作为能量参考点，总吸附能为2.81 eV，相应的共吸附表面功函数φ为6.28 eV.计算得到的C—O，C—Ni和H—Ni的键长分别是1.19?, 1.96?和 1.71?，并且CO分子以C原子处于hcp的谷位与金属衬底原子结合.衬底Ni(111)的最外两层的晶面间距在吸附后的相对变化分别是 关键词： Fisher-Tropsch反应 催化作用 Ni(111) p(2×2)/(CO+H) 共吸附     

Influence functions and efficiencies of the canonical correlation and vector estimates based on scatter and shape matrices

In this paper, the influence functions and limiting distributions of the canonical correlations and coefficients based on affine equivariant scatter matrices are developed for elliptically symmetric distributions. General formulas for limiting variances and covariances of the canonical correlations and canonical vectors based on scatter matrices are obtained. Also the use of the so-called shape matrices in canonical analysis is investigated. The scatter and shape matrices based on the affine equivariant Sign Covariance Matrix as well as the Tyler's shape matrix serve as examples. Their finite sample and limiting efficiencies are compared to those of the Minimum Covariance Determinant estimators and S-estimator through theoretical and simulation studies. The theory is illustrated by an example.     

Conditional independence models for seemingly unrelated regressions with incomplete data

We consider normal ≡ Gaussian seemingly unrelated regressions (SUR) with incomplete data (ID). Imposing a natural minimal set of conditional independence constraints, we find a restricted SUR/ID model whose likelihood function and parameter space factor into the product of the likelihood functions and the parameter spaces of standard complete data multivariate analysis of variance models. Hence, the restricted model has a unimodal likelihood and permits explicit likelihood inference. In the development of our methodology, we review and extend existing results for complete data SUR models and the multivariate ID problem.     

Fundamental groups of the complements of certain plane non-tame torus sextics

The moduli space of torus sextics with the configuration of singularities {A₂+A₅+2E₆} has two connected components. We compute the fundamental groups π₁(CP²−C) for sextics C in both components and study their differences.     

Symmetries and conservation laws of partial differential equations: Basic notions and results

The main notions and results which are necessary for finding higher symmetries and conservation laws for general systems of partial differential equations are given. These constitute the starting point for the subsequent papers of this volume. Some problems are also discussed.     

On extremally disconnected topological groups

We introduce the notion of a partially selective ultrafilter and prove that (a) if G is an extremally disconnected topological group and p is a converging nonprincipal ultrafilter on G containing a countable discrete subset, then p is partially selective, and (b) the existence of a nonprincipal partially selective ultrafilter on a countable set implies the existence of a P-point in ω^∗. Thus it is consistent with ZFC that there is no extremally disconnected topological group containing a countable discrete nonclosed subset.     

Spatial design matrices and associated quadratic forms: structure and properties

The paper provides significant simplifications and extensions of results obtained by Gorsich, Genton, and Strang (J. Multivariate Anal. 80 (2002) 138) on the structure of spatial design matrices. These are the matrices implicitly defined by quadratic forms that arise naturally in modelling intrinsically stationary and isotropic spatial processes. We give concise structural formulae for these matrices, and simple generating functions for them. The generating functions provide formulae for the cumulants of the quadratic forms of interest when the process is Gaussian, second-order stationary and isotropic. We use these to study the statistical properties of the associated quadratic forms, in particular those of the classical variogram estimator, under several assumptions about the actual variogram.     

A triangular map with homoclinic orbits and no infinite ω-limit set containing periodic points

Recently, Forti, Paganoni and Smítal constructed an example of a triangular map of the unite square, F(x,y)=(f(x),g(x,y)), possessing periodic orbits of all periods and such that no infinite ω-limit set of F contains a periodic point. In this note we show that the above quoted map F has a homoclinic orbit. As a consequence, we answer in the negative the problem presented by A.N. Sharkovsky in the eighties whether, for a triangular map of the square, existence of a homoclinic orbit implies the existence of an infinite ω-limit set containing a periodic point. It is well known that, for a continuous map of the interval, the answer is positive.     

Simultaneous Packing and Covering in the Euclidean Plane

 In this article we study the simultaneous packing and covering constants of two-dimensional centrally symmetric convex domains. Besides an identity result between translative case and lattice case and a general upper bound, exact values for some special domains are determined. Similar to Mahler and Reinhardt’s result about packing densities, we show that the simultaneous packing and covering constant of an octagon is larger than that of a circle. (Received 17 January 2001; in revised form 13 July 2001)