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     

Benzotriazole is thermally more stable than 1,2,3-triazole

TGA, DTA and DSC analyses indicate that benzotriazole is significantly more stable thermally than 1,2,3-triazole.     

Well-Posedness by Perturbations of Variational Problems

In this paper, we consider the extension of the notion of well-posedness by perturbations, introduced by Zolezzi for optimization problems, to other related variational problems like inclusion problems and fixed-point problems. Then, we study the conditions under which there is equivalence of the well-posedness in the above sense between different problems. Relations with the so-called diagonal well-posedness are also given. Finally, an application to staircase iteration methods is presented.     

Mass Power Spectrum in a Universe Dominated by the Chaplygin Gas

The mass power spectrum for a Universe dominated by the Chaplygin gas is evaluated numerically from scales of the order of the Hubble horizon to 100 Mpc. The results are compared with a pure baryonic Universe and a cosmological constant model. In all three cases, the spectrum increases with k, the wavenumber of the perturbations. The slope of the spectrum is higher for the baryonic model and smaller for the cosmological constant model, the Chaplygin gas interpolating these two models. The results are analyzed in terms of the sound velocity of the Chaplygin gas and the moment the Universe begins to accelerate.     

Deformation Quantization for Systems with Fermions

Deformation quantization, which achieves the passage from classical mechanics to quantum mechanics by the replacement of the pointwise multiplication of functions on phase space by the star product, is a powerful tool for treating systems involving bosonic degrees of freedom, both in quantum mechanics and in quantum field theory. In the present paper we show how these methods may be naturally extended to systems involving fermions. In particular we show how supersymmetric quantum mechanics can be formulated in this approach and consider examples involving both non-relativistic and relativistic systems.     

The universality of equivariant complex bordism

We show that if A is an abelian compact Lie group, all A-equivariant complex vector bundles are orientable over a complex orientable equivariant cohomology theory. In the process, we calculate the complex orientable homology and cohomology of all complex Grassmannians. Received: 14 February 2000; in final form: 4 August 2000 / Published online: 19 October 2001     

BoneRoute: An Adaptive Memory-Based Method for Effective Fleet Management

This paper presents an adaptive memory-based method for solving the Capacitated Vehicle Routing Problem (CVRP), called BoneRoute. The CVRP deals with the problem of finding the optimal sequence of deliveries conducted by a fleet of homogeneous vehicles, based at one depot, to serve a set of customers. The computational performance of the BoneRoute was found to be very efficient, producing high quality solutions over two sets of well known case studies examined.     

Ermakov Approach for Minisuperspace Oscillators

The Wheeler–DeWitt equation of arbitrary Hartle–Hawking factor ordering for several minisuperspace universe models, such as the pure gravity Friedmann–Robertson–Walker and Taub ones, is mapped onto the dynamics of corresponding classical oscillators. The latter ones are studied by the classical Ermakov invariant method, which is a natural approach in this context. For the more realistic case of a minimally coupled massive scalar field, one can study, within the same type of approach, the corresponding squeezing features as a possible means of describing cosmological evolution. Finally, we comment on the analogy with the accelerator physics.