Electronic properties of model quantum-dot structures in zero and finite magnetic fields

We have computed electronic structures and total energies of circularly confined two-dimensional quantum dots and their lateral dimers in zero and finite uniform external magnetic fields using different theoretical schemes: the spin-density-functional theory (SDFT), the current-and-spin-density-functional theory (CSDFT), and the variational quantum Monte Carlo (VMC) method. The SDFT and CSDFT calculations employ a recently-developed, symmetry-unrestricted real-space algorithm allowing solutions which break the spin symmetry. Results obtained for a six-electron dot in the weak confinement limit and in zero magnetic field as well as in a moderate confinement and in finite magnetic fields enable us to draw conclusions about the reliability of the more approximative SDFT and CSDFT schemes in comparison with the VMC method. The same is true for results obtained for the two-electron quantum dot dimer as a function of inter-dot distance. The structure and role of the symmetry-breaking solutions appearing in the SDFT and CSDFT calculations for the above systems are discussed. Received 16 October 2001 and Received in final form 17 January 2002     

Optimal design of a convergent-barrel cold spray nozzle by numerical method

A convergent-barrel (CB) cold spray nozzle was designed through numerical simulation. It was found that the main factors influencing significantly particle velocity and temperature include the length and diameter of the barrel section, the nature of the accelerating gas and its pressure and temperature, and the particle size. Particles can achieve a relatively low velocity but a high temperature under the same gas pressure using a CB nozzle compared to a convergent-divergent (CD) nozzle. The experiment results with Cu powder using the designed CB nozzle confirmed that particle deposition can be realized under a lower gas pressure with a CB nozzle.     

Upper Bounds to the Number of Vertices in a k-Critically n-Connected Graph

 Let k≤n be positive integers. A finite, simple, undirected graph is called k-critically n-connected, or, briefly, an (n,k)-graph, if it is noncomplete and n-connected and the removal of any set X of at most k vertices results in a graph which is not (n−|X|+1)-connected. We present some new results on the number of vertices of an (n,k)-graph, depending on new estimations of the transversal number of a uniform hypergraph with a large independent edge set. Received: April 14, 2000 Final version received: May 8, 2001     

Barrier-free intermolecular proton transfer in the uracil-glycine complex induced by excess electron attachment

The photoelectron spectra (PES) of anions of uracil-glycine and uracil-phenylalanine complexes reveal broad features with maxima at 1.8 and 2.0 eV. The results of ab initio density functional B3LYP and second order M?ller-Plesset theory calculations indicate that the excess electron occupies a π^* orbital localized on uracil. The excess electron attachment to the complex can induce a barrier-free proton transfer (BFPT) from the carboxylic group of glycine to the O8 atom of uracil. As a result, the four most stable structures of the anion of uracil-glycine complex can be characterized as the neutral radical of hydrogenated uracil solvated by the anion of deprotonated glycine. The similarity between the PES spectra for the uracil complexes with glycine and phenylalanine suggests that the BFPT is also operative in the case of the latter anionic species. The BFPT to the O8 atom of uracil may be related to the damage of nucleic acid bases by low energy electrons because the O8 atom is involved in a hydrogen bond with adenine in the standard Watson-Crick pairing scheme. Received 6 April 2002 Published online 13 September 2002     

Generation of 3rd and 5th harmonics in a thin superconducting film by temperature oscillations and isothermal nonlinear current response

The generation of harmonics of the voltage response is considered when an AC current is applied through a superconducting film above T_c. It is shown that almost at all temperatures the mechanism of the temperature oscillations created by the AC current and the temperature dependence of the resistance dominates over the isothermal nonlinear electric conductivity. Only in a narrow critical region close to T_c the latter is essential for the generation of the harmonics. A detailed investigation of harmonics generation provides an accurate method for measuring the thermal boundary conductance between the film and the insulating substrate. The critical behaviour of the third harmonic will give a new method for the determination of the lifetime of metastable Cooper pairs above T_c. The comparison of the calculated fifth harmonics of the voltage with the experiment is proposed as an important test for the applicability of the employed theoretical models. Received 8 September 2001     

Necessary and sufficient conditions in constrained optimization

Additional conditions are attached to the Kuhn-Tucker conditions giving a set of conditions which are both necessary and sufficient for optimality in constrained optimization, under appropriate constraint qualifications. Necessary and sufficient conditions are also given for optimality of the dual problem. Duality and converse duality are treated accordingly.     

A Characterization of Graphs without Even Factors

In this paper, we first reduce the problem of finding a minimum parity (g,f)-factor of a graph G into the problem of finding a minimum perfect matching in a weighted simple graph G*. Using the structure of G*, a necessary and sufficient condition for the existence of an even factor is derived. This paper was accomplished while the second author was visiting the Center for Combinatorics, Nankai University. The research is supported by NSFC     

Surface morphologies of anthracene single crystals grown from vapor phase

The morphologies and lattice structures of anthracene single crystals grown from the vapor phase were investigated using optical microscopy, phase contrast microscopy, atomic force microscopy (AFM), and X-ray diffraction analysis. Common morphologies with hexagonal large planes were observed irrespective of crystal size. The observation of certain surface morphologies with a phase contrast microscopy revealed that the spiral steps originated from screw dislocations present on the (0 0 1) planes. Moreover, the center and edge of the (0 0 1) planes had large curvatures, similar to hills. Resultantly, quarter-monolayer (ML) steps were observed on the large and flat planes between both hills.     

Navier-Stokes equations in 3D thin domains with Navier friction boundary condition

In this article we study the 3D Navier-Stokes equations with Navier friction boundary condition in thin domains. We prove the global existence of strong solutions to the 3D Navier-Stokes equations when the initial data and external forces are in large sets as the thickness of the domain is small. We generalize the techniques developed to study the 3D Navier-Stokes equations in thin domains, see [G. Raugel, G. Sell, Navier-Stokes equations on thin 3D domains I: Global attractors and global regularity of solutions, J. Amer. Math. Soc. 6 (1993) 503-568; G. Raugel, G. Sell, Navier-Stokes equations on thin 3D domains II: Global regularity of spatially periodic conditions, in: Nonlinear Partial Differential Equations and Their Application, College de France Seminar, vol. XI, Longman, Harlow, 1994, pp. 205-247; R. Temam, M. Ziane, Navier-Stokes equations in three-dimensional thin domains with various boundary conditions, Adv. Differential Equations 1 (1996) 499-546; R. Temam, M. Ziane, Navier-Stokes equations in thin spherical shells, in: Optimization Methods in Partial Differential Equations, in: Contemp. Math., vol. 209, Amer. Math. Soc., Providence, RI, 1996, pp. 281-314], to the Navier friction boundary condition by introducing a new average operator Mε in the thin direction according to the spectral decomposition of the Stokes operator Aε. Our analysis hinges on the refined investigation of the eigenvalue problem corresponding to the Stokes operator Aε with Navier friction boundary condition.