硅和锗纳米线的原子排布和电荷分布的密度泛函紧束缚方法研究

低维硅锗材料是制备纳米电子器件的重要候选材料，是研发高效率、低能耗和超高速新一代纳米电子器件的基础材料之一，有着潜在的应用价值。采用密度泛函紧束缚方法分别对厚度相同、宽度在0.272 nm~0.554 nm之间的硅纳米线和宽度在0.283 nm~0.567 nm之间的锗纳米线的原子排布和电荷分布进行了计算研究。硅、锗纳米线宽度的改变使原子排布，纳米线的原子间键长和键角发生明显改变。纳米线表层结构的改变对各层内的电荷分布产生重要影响。纳米线中各原子的电荷转移量与该原子在表层内的位置相关。纳米线的尺寸和表层内原子排列结构对体系的稳定性产生重要影响。     

Stationary turbulent closure via the Hopf functional equation

Exact closed-form solutions are exhibited for the Hopf equation for stationary incompressible 3D Navier-Stokes flow, for the cases of homogeneous forced flow (including a solution with depleted nonlinearity) and inhomogeneous flow with arbitrary boundary conditions. This provides an exact method for computing two- and higher-point moments, given the mean flow.     

Hamiltonian N2‐locally connected claw‐free graphs

A graph G is N₂‐locally connected if for every vertex ν in G, the edges not incident with ν but having at least one end adjacent to ν in G induce a connected graph. In 1990, Ryjá?ek conjectured that every 3‐connected N₂‐locally connected claw‐free graph is Hamiltonian. This conjecture is proved in this note. © 2004 Wiley Periodicals, Inc. J Graph Theory 48: 142–146, 2005     

Compositionally modulated Fermi surfaces, structured diffuse scattering and ternary derivatives of 1T-TaS2

Ternary derivatives of 1T-TaS₂ have been synthesized and the variation in the highly structured diffuse intensity distributions characteristic of such materials carefully monitored to investigate the effect that such substitution has upon the band structures and Fermi surfaces (FSs) of the materials. Removal of d electrons via the replacement of Ta ions with lower valent transition metal ions leads to a systematic increase in the radii of the characteristic structured diffuse intensity distribution. Extended Hückel tight binding calculations of the FSs of the doped samples are carried out and used to predict possible nesting wave-vectors. The results are in reasonably good agreement with the radii of the experimentally observed diffuse intensity distributions.     

On many‐sorted algebraic closure operators

A theorem of Birkhoff‐Frink asserts that every algebraic closure operator on an ordinary set arises, from some algebraic structure on the set, as the corresponding generated subalgebra operator. However, for many‐sorted sets, i.e., indexed families of sets, such a theorem is not longer true without qualification. We characterize the corresponding many‐sorted closure operators as precisely the uniform algebraic operators. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

A constructive characterization of the split closure of a mixed integer linear program

Two independent proofs of the polyhedrality of the split closure of mixed integer linear program have been previously presented. Unfortunately neither of these proofs is constructive. In this paper, we present a constructive version of this proof. We also show that split cuts dominate a family of inequalities introduced by Köppe and Weismantel.     

Mg,Si和S同位素链的壳反常

采用考虑轴向形变的相对论平均场理论,以双中子、双质子分离能隙δ_2n/δ_2p作为壳封闭的特征,分析了Mg,Si和S同位素链的壳封闭和壳反常,发现Mg同位素链在N=12,16处,Si同位素链在N=14,S同位素链在N?=16处出现明显的壳封闭结构,Si同位素链在N=28处壳层结构并没有消失.Mg,Si和S同位素链在N=20处壳效应并不太明显.     

On the properties of solutions to the Goursat-Darboux problem with boundary and distributed controls

We consider a control system described by the Goursat-Darboux equation. The system is controlled by distributed and boundary controls. The controls are subject to the constraints given as multivalued mappings with closed, possibly nonconvex, values depending on the phase variable. Alongside the initial constraints, we consider the convexified constraints and the constraints whose values are the extreme points of the convexified constraints. We study the questions of existence of solutions and establish connections between the solutions under various constraints.     

Total synthesis of malayamycin A and analogues

The total synthesis of the bicyclic C-nucleoside malayamycin A is described starting with d-ribonolactone. A new method was developed to obtain preparatively important quantities of β-pseudouridine, which was used as an intermediate. The synthesis of a carba N-nucleoside analogue of malayamycin A is also described.     

Analytic Independence of an Ideal Relative to Certain Injective Module Over a Commutative Noetherian Ring

In this paper we will introduce the concepts of analytic independence and analytic spread for ideals relative to certain injective module over a commutative Noetherian ring.