Ab initio path-integral molecular dynamics

A path-integral molecular dynamics technique for strongly interacting atoms using ab initio potentials derived from density functional theory is implemented. This allows the efficient inclusion of nuclear quantum dispersion in ab initio simulations at finite temperatures. We present an application to the quantum cluster H ₅ ⁺ .     

电子直线加速器束流均方根发射度变化方程

本文导出了考虑外场和束流效应后束流均方根发射度平方变化方程的一般表达式,并就仅考虑外场,仅考虑空间电荷场和仅考虑尾场等三种特殊情况进行了分析。     

Realization of Greenberg-Horne-Zeilinger （GHZ） and W Entangled States with Multiple Superconducting Quantum-Interference Device Qubits in Cavity QED

An alternative scheme is proposed for generating the Greenberg-Horne-Zeilinger （GHZ） and W types of the entangled states with multiple superconducting quantum-interference device （SQUID） qubits in a single-mode microwave cavity field. In this scheme, there is no transfer of quantum information between the SQUIDs and the cavity, the cavity is always in the vacuum and thus the requirement on the quality of cavity is greatly loosened. In addition, during the process of the generation of the W entangled state, the present method does not involve a real excitation of intermediate levels. Thus, decoherence due to energy relaxation of intermediate levels is minimized.     

Distributive lattices of numberings

We study into a semilattice of numberings generated by a given fixed numbering via operations of completion and taking least upper bounds. It is proved that, except for the trivial cases, this semilattice is an infinite distributive lattice every principal ideal in which is finite. The least upper and the greatest lower bounds in the semilattice are invariant under extensions in the semilattice of all numberings. Isomorphism types for the semilattices in question are in one-to-one correspondence with pairs of cardinals the first component of which is equal to the cardinality of a set of non-special elements, and the second — to the cardinality of a set of special elements, of the initial numbering. Supported by INTAS grant No. 00-429. __________ Translated from Algebra i Logika, Vol. 46, No. 1, pp. 83–102, January–February, 2007.     

E*-酉范畴逆半群的结构

本文通过定义本原逆半群在集合上的部分作用及其整体化,给出了E*-酉范畴逆半群的结构．     

Hetergeneous-nucleation synthesis of monodisperse ε-cobalt nanoparticles using palladium seeds

Monodisperse bimetallic Pd–Co nanoparticles were prepared via a thermal decomposition of cobalt carbonyl using palladium seeds at the Pd/Co molar ratios 0.5%, 1%, and 5%. The heterogeneously nucleated nanoparticles without any size-selective precipitation are sufficiently uniform to self-assemble into ordered arrays. The as-synthesized nanoparticles are each a single crystal with a complex cubic structure called ε-Co. The presence of Pd seeds seems to improve the stability of Co nanoparticles against oxidation based on the results from time-dependent magnetization measurement.     

Thin strain-relaxed SiGe grown by ultrahigh vacuum chemical vapor deposition

Large-scale preparation of thin strain-relaxed SiGe is achieved by combining ion implantation and ultrahigh vacuum chemical vapor deposition. The resulting materials were analyzed by double crystal X-ray diffraction, micro-Raman spectroscopy, and tapping mode atomic force microscope. Results revealed that 100-nm-thick Si_0.7Ge_0.3 layers with the diameter of 125 mm and full strain relaxation are successfully prepared by pre-modifying the Si substrates using 50 keV Ar⁺ ions. The strain relaxation is also disclosed to change with both ion species and energy. However, post-modification of SiGe by ion implantation will cause serious damage to the crystal structures, and result in the formation of poly-crystal SiGe.     

Preparing polymer brushes on polytetrafluoroethylene films by free radical polymerization

Films of polytetrafluoroethylene (PTFE) were exposed to sodium naphthalenide (Na/naphtha) etchant so as to defluorinate the surface for obtaining hydroxyl functionality. Surface-initiators were immobilized on the PTFE films by esterification of 4,4′-azobis(4-cyanopentanoic acid) (ACP) and the hydroxyl groups covalently linked to the surface. Grafting of polymer brushes on the PTFE films was carried out by the surface-initiated free radical polymerization. Homopolymers brushes of methyl methacrylate (MMA) were prepared by free radical polymerization from the azo-functionalized PTFE surface. The chemical composition and topography of the graft-functionalized PTFE surfaces were characterized by X-ray photoelectron spectroscopy (XPS), attenuated total reflectance (ATR) FT-IR spectroscopy and atomic force microscopy (AFM). Water contact angles on PTFE films were reduced by surface grafting of MMA.     

Surface modifications of ITO electrodes for polymer light-emitting devices

Surface modifications were performed on the indium tin oxide (ITO) substrates for polymer light-emitting devices, using the different treatment methods including solvent cleaning, hydrochloric acid treatment and oxygen plasma. The influence of modifications on the surface properties of ITO electrodes were investigated by X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), contact angle, and four-point probe. The surface energies of the ITO substrates were also calculated from the measured contact angles. Experimental results demonstrate that the surface properties of the ITO substrates strongly depend on the modification methods, and oxygen plasma more effectively improves the ITO surface properties compared with the other treatments. Furthermore, the polymer light-emitting electrochemical cells (LECs) with the differently treated ITO substrates as device electrodes were fabricated and characterized. It is observed that the surface modifications on ITO electrodes have a certain degree of influence upon the injection current, luminance and efficiency, but hardly upon the turn-on voltages of current injection and light emission which are close to the measured energy gap of electroluminescent polymer. Oxygen plasma treatment on the ITO electrode yields the better performance of the LECs, due to the improvement of interface formation and electrical contact of the ITO electrode with the polymer blend in the LECs.