Investigation of the (√3 × √3)R30°-Cu2Si/Cu(1 1 1) surface alloy using DFT

The electronic structure of the FCC, HCP and 2-fold bridge phases of the (√3 × √3)R30°-Cu₂Si/Cu(1 1 1) surface alloy have been investigated using LCAO-DFT. Analysis of the total electron density, partial density-of-states (PDOS) and crystal orbital overlap population (COOP) curves for the system have shown a surprising similarity between the intra- and inter-layer Si-Cu bond for each phase. Low hybridization between the Si 3s and 3p orbitals results in a low directionality of the Si-Cu bond within each of phase. The Si 3s orbitals are shown to form covalent bonds with their surrounding Cu atoms whereas the Si 3p and 3d orbitals are shown to form combinations of covalent and metallic bonds. The Si-Cu interaction is shown clearly to extend to the second layer of the alloy in deference to previous studies of Si/Cu alloys.     

Geometries, stabilities, and electronic properties of gold-magnesium (AunMg) bimetallic clusters

The geometrical structures, relative stabilities, and electronic properties of bimetallic Au_nMg (n=1-8) clusters have been systematically investigated by means of first-principle density functional theory. The results show that the ground-state isomers have planar structures for n=1-7. Here, the calculated fragmentation energies, the second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps, and the hardness exhibit a pronounced odd-even alternation, manifesting that the clusters, especially Au₂Mg, with even-number gold atoms have a higher relative stability. On the basis of natural population analysis, the charge transfer and magnetic moment are also discussed.     

Separation dichotomy and wavefronts for a nonlinear convolution equation

This paper is concerned with a scalar nonlinear convolution equation, which appears naturally in the theory of traveling waves for monostable evolution models. First, we prove that, at each end of the real line, every bounded positive solution of the convolution equation should either be separated from zero or be exponentially converging to zero. This dichotomy principle is then used to establish a general theorem guaranteeing the uniform persistence and existence of semi-wavefront solutions to the convolution equation. Finally, we apply our theoretical results to several well-studied classes of evolution equations with asymmetric non-local and non-monotone response. We show that, contrary to the symmetric case, these equations can possess simultaneously stationary, expansion and extinction waves.     

具扰动项的L—R型迁移方程的谱问题

本文在Lp（1≤P〈＋∞）空间上,研究了种群细胞增生中一类具扰动项的L—R模型,证明了这类模型相应的迁移算子生成半群的Dyson—Phillips展式的9阶余项R9（t）在L1空间上是弱紧和在Lp（1〈P〈＋∞）空间上是紧的,从而获得了该迁移算子的谱在右半平面上仅由有限个具有限代数重数的离散本征值组成及该迁移方程解的渐近稳定性等结果．     

种群细胞增生中一类Rotenberg模型研究

本文在Lp（1（≤）p＜＋∞）空间上,研究了种群细胞增生中一类具非光滑边界条件的Rotenberg模型,讨论了这类模型相应的迁移算子的谱分析,证明了该迁移算子的本征值的存在性,得到了该迁移算子的谱在某半平面上仅由有限个具有限代数重数的离散本征值组成等结果.     

The fractional-order SIS epidemic model with variable population size

In this work, we deal with the fractional-order SIS epidemic model with constant recruitment rate, mass action incidence and variable population size. The stability of equilibrium points is studied. Numerical solutions of this model are given. Numerical simulations have been used to verify the theoretical analysis.     

与年龄相关的模糊随机种群扩散系统的指数稳定性

讨论了一类与年龄相关的模糊随机种群扩散系统,系统受两种不确定性因素的影响,即随机和模糊.在有界和Lipschitz条件下,利用Ito公式和Gronwall引理,建立了均方意义下与年龄相关的模糊随机种群扩散系统指数稳定性的判定准则并通过数值例子对所给出的结论进行了验证.     

与年龄相关的非线性种群系统的最优收获控制

讨论与年龄相关的一类非线性种群系统的最优收获控,运用泛函分析的Mazru's定理证明了最优收获控制的存在性,利用G-微分和Lions的变分不等式理论,导出了控制为最优的必要条件,得到了由积分-偏微分方程和变分不等式组成的最优性组,由最优性组确定最优控制.     

Inverse bifurcation problems for diffusive Holling–Tanner population model

We consider the equation which is called Holling–Tanner population model where is a bifurcation parameter and are unknown constants. In this paper, we determine the unknown constants from the asymptotic behavior of the bifurcation curve , where .     

Ab initio molecular orbital study of Fe(CO) n (n = 1–3)

Geometry optimization was performed for the ground states of FeCO, Fe(CO)₂, and Fe(CO)₃ at various levels of ab initio calculations, and the bond lengths and dissociation energies obtained were in reasonable agreement with experimental results. The nature of bonding was studied for these molecules using a complete-active-space self-consistent-field method. From the Mulliken population analysis, it was found that the traditional donation and back donation mechanism is valid for these molecules, including Fe(CO)₃, which has a pyramidal structure. Received: 27 September 1999 / Accepted: 13 January 2000 / Published online: 19 April 2000