用改进嵌入原子法计算Cu晶体的表面能

用改进嵌入原子法(MEAM)计算了Cu晶体12个晶面的表面能.结果表明，密排面(111)的表面能最小.其他晶面的表面能随其晶面与(111)晶面夹角的增加而增加，据此可以粗略地估计各晶面表面能的相对大小.给出的几何结构因子的确定方法及结果可以直接用于计算其他面心立方晶体的表面能及其他特性.在Cu,Ag等面心立方薄膜中出现(111)择优取向或织构的机理是表面能的最小化. 关键词： 改进嵌入原子法 铜 表面能 计算     

Optical spectroscopy of single InAs/InP quantum dots around λ=1.55 μm

We discuss the preparation and spectroscopic characterisation of a single InAs/InP quantum dot suitable for long-distance quantum key distribution applications around λ=1.55 μm. The dot is prepared using a site-selective growth technique which allows a single dot to be deposited in isolation at a controlled spatial location. Micro-photoluminescence measurements as a function of exciton occupation are used to determine the electronic structure of the dot. Biexciton emission, shell filling and many-body re-normalization effects are observed for the first time in single InAs/InP quantum dots.     

A market-based computational approach to collaborative organizational learning

We draw upon the concepts of knowledge market, organizational tacit knowledge, credit assignment, and single-loop learning in proposing a market-based conceptual model for collaborative organizational learning. Our proposed model is characterized by the local competition among seller agents and the global collaboration among winner agents in forming a plan, through a chain of ‘upstream–downstream’ working relationship, for task accomplishment. This feature is achieved through three closely coupled processes: the expert selection process, the capital reallocation process, and the plan formation process. Our model is intended for multiple-step learning environment in which each task consists of a sequence of single-step learning tasks. Learning at the global level is the result of a sequence of nested single-loop learning at the local level.     

Generation of angular momentum of fission fragments in a cluster model

Based on the dinuclear system concept, the role of bending vibrations in creation of the angular momentum of primary fission fragments is investigated. For ²⁵²Cf spontaneous fission, the angular momenta of the fragments are calculated as a function of the neutron multiplicity and compared with available experimental data. Different cluster compositions of the ²⁵²Cf fission modes at the scission point are considered.     

Ferrocenyl-substituted fluorescent anthracenes and anthraquinones

The synthesis of a range of ferrocene-substituted ethynylanthracenes and 1,1^′-(bis-(2-ethenylanthraquinoyl)ferrocene has been achieved. The synthesis relies on the production of ferrocenylanthraquinones as key precursors. The products were obtained in the reactions of ferrocenylanthraquinones with phenylethynyllithium or trimethylsilylethynyllithium followed by reduction with tin chloride. The key products such as 1- and 2-ferrocenyl(9,10-bis-phenylethynyl)anthracenes have been characterised by X-ray single crystal diffraction.     

Focused ion beam Moiré method

A focused ion beam (FIB) Moiré method is proposed to measure the in-plane deformation of object in a micrometer scale. The FIB Moiré is generated by the interference between a prepared specimen grating and FIB raster scan lines. The principle of the FIB Moiré is described. The sensitivity and accuracy of deformation measurement are discussed in detail. Several specimen gratings with 0.14 and 0.20 μm spacing are used to generate FIB Moiré patterns. The FIB Moiré method is successfully used to measure the residual deformation in a micro-electro-mechanical system structure after removing the SiO₂ sacrificial layer with a 5000 lines/mm grating. The results demonstrate the feasibility of this method.     

The Transformation Matrix of Vibrational Waves

The general theory on the transformation of elastic waves at a rigid nodal junction of an arbitrary number of thin plates is considered. The notion of transformation marix is introduced, and a way for computing it and numerical examples are given. Properties of the transformation matrix resulted from the reciprocity principle and the energy conservatin law are studied. In particular, a new relation that expresses the energy conservation low for the case where a wave damped in the direction of the joint of plates is a source of a field is obtained. Bibliography: 18 titles.     

Preparation of colloidal solutions of noble metals stabilized by polyoxometalates and supported catalysts based on these solutions

Conditions for the preparation of stable aqueous monometallic and bimetallic colloidal solutions (sols) of noble metals (Ru, Rh, Pd, Pt, Ir, Ag, and Au) in the presence of polyoxometalates containing W, Mo, V, and Nb were found. The stability of sols against coagulation at room temperature was studied. The metal/C samples prepared by metal adsorption from sols were studied by powder X-ray diffraction analysis and transmission electron microscopy. The following factors of importance for the preparation of a stable sol are discussed: (1) the formation of a sol of a metal polyhydroxo complex stabilized by a polyoxometalate (preliminary stage) and (2) the formation of polyoxometalate-metal clusters in the course of reduction of polyhydroxo complexes.Translated from Kinetika i Kataliz, Vol. 45, No. 6, 2004, pp. 921–929.Original Russian Text Copyright © 2004 by Maksimova, Chuvilin, Moroz, Likholobov, Matveev.     

质子化丙酮分子团簇的结构和振动光谱

用密度泛函B3LYP/ 6 3 1G(d)方法 ,对质子化丙酮分子团簇 (CH3COCH3) nH+ (n =1～ 7)弱相互作用体系进行了全自由度能量梯度优化 ,得到了该系列团簇的稳定结构及其对应的体系能量 .通过对构型的分析得出了质子化丙酮分子团簇 (CH3COCH3) nH+ (n =1～ 7)的生长规律 .计算了中性丙酮分子团簇体系的质子亲合能并总结出其变化趋势 .分析讨论了质子化团簇的红外振动光谱 ,发现质子化团簇的振动光谱普遍较中性环型团簇的振动光谱复杂 ,最强的振动峰来源于质子在溶剂壳中两个氧原子之间的振动 ,而且随着团簇尺寸的增加羰基的伸缩振动峰的数目也随之增多