Theoretical STM images of alkaline-earth metal adsorbed Si(1 1 1)3 × 2 surfaces

We have performed total-energy calculations to study theoretical scanning tunneling microscopy (STM) images of the Si(1 1 1)3 × 2 surfaces induced by the adsorption of alkaline-earth metals (AEMs). Previously, in a series of works on Ba/Si(1 1 1) system, we have found that the observed Si(1 1 1)3 × 1-Ba LEED phase indeed has a 3 × 2 periodicity with a Ba coverage of 1/6 ML and the HCC substrate structure. Based on results of the Ba case, we proposed that the HCC structure is also adopted for other AEM atoms, which was confirmed by our recent work. In this paper, we mainly report the STM simulations for different AEM systems to compare with existing experimental data. We discuss the difference in the detailed STM images for different AEM adsorbates. Especially, the difference in filled-state images between Mg and other AEM atoms is attributed to the strong Mg-Si interaction.     

Lagrangean heuristics combined with reoptimization for the 0-1 bidimensional knapsack problem

First, this paper deals with lagrangean heuristics for the 0-1 bidimensional knapsack problem. A projected subgradient algorithm is performed for solving a lagrangean dual of the problem, to improve the convergence of the classical subgradient algorithm. Secondly, a local search is introduced to improve the lower bound on the value of the biknapsack produced by lagrangean heuristics. Thirdly, a variable fixing phase is embedded in the process. Finally, the sequence of 0-1 one-dimensional knapsack instances obtained from the algorithm are solved by using reoptimization techniques in order to reduce the total computational time effort. Computational results are presented.     

Bipyridinophane‐containing conjugated polymers modulated with an intramolecular aromatic C?H/π interaction

Bipyridinophane–fluorene conjugated copolymers have been synthesized via Suzuki and Heck coupling reactions from 5,8‐dibromo‐2,11‐dithia[3]paracyclo[3](4,4′)‐2,2′‐bipyridinophane and suitable fluorene precursors. Poly[2,7‐(9,9‐dihexylfluorene)‐co‐alt‐5,8‐(2,11‐dithia[3]paracyclo[3](4,4′)‐2,2′‐bipyridinophane)] ( P7 ) exhibits large absorption and emission redshifts of 20 and 34 nm, respectively, with respect to its planar reference polymer Poly[2,7‐(9,9‐dihexylfluorene)‐co‐alt‐1,4‐(2,5‐dimethylbenzene)] ( P11 ), which bears the same polymer backbone as P7 . These spectral shifts originate from intramolecular aromatic C? H/π interactions, which are evidenced by ultraviolet–visible and ¹H NMR spectra as well as X‐ray single‐crystal structural analysis. However, the effect of the intramolecular aromatic C? H/π interactions on the spectral shift in poly[9,9‐dihexylfluorene‐2,7‐yleneethynylene‐co‐alt‐5,8‐(2,11‐dithia[3]paracyclo[3](4,4′)‐2,2′‐bipyridinophane)] ( P10 ) is much weaker. Most interestingly, the quenching behaviors of these two conjugated polymers are largely dependent on the polymer backbone. For example, the fluorescence of P7 is efficiently quenched by Cu²⁺, Co²⁺, Ni²⁺, Zn²⁺, Mn²⁺, and Ag⁺ ions. In contrast, only Cu²⁺, Co²⁺, and Ni²⁺ ions can partially quench the fluorescence of P10 , but much less efficiently than the fluorescence of P7 . The static Stern–Volmer quenching constants of Cu²⁺, Co²⁺, and Ni²⁺ ions toward P7 are of the order of 10⁶ M^?1, being 1300, 2500, and 37,300 times larger than those of P10 , respectively. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 4154–4164, 2006     

微型热驱动热声热机热端换热器的优化设计

该文基于热声环境,采用厘米级扁管和deltaE数值计算对微型热声换热器进行了优化设计。     

The Newton filtration and d-determination of bifurcation problems related to C~0 contact equivalence

In this paper, from the Newton filtration's point of view, we construct the singular Riemannian metric and use the method in singular theory to study the bifurcation problems, and give the sufficient condition of d-determination of bifurcation problems with respect to C0 contact equivalence. The special cases of the main result in this paper are the results of Sun Weizhi and Zou Jiancheng.     

直接序列扩展频谱中伪码优选研究

本文从最优化理论和工程实际出发，全面分析和完善了直接序列扩展频谱中伪码的数学模型，在此基础上，建立了一种较准确的伪码优选数学模型，并探讨了合适的搜索算法。     

K0.9Li0.1（Ta0.5Nb0.5）O3晶体压电应变系数的测量

用准静态ｄ＿（３３）测量仪和干涉法相结合。测量了Ｋ＿（０．９）Ｌｉ＿（０．１）（Ｔａ＿（０．５）Ｎｂ＿（０．５）Ｎｂ＿（０．５））Ｏ＿３晶体的压电应变系数。结果为：ｄ＿（３３）＝８６．０，ｄ＿（３３）＝一２９．５，ｄ＿（１５）＝１１２．９×１０￣（－１２）Ｃ／Ｎ．     

High spin chemistry underlying organic molecular magnetism: Topological symmetry rule as the first principle of spin alignment in organic open-shell systems of π-conjugation and their ions

This review paper deals with an overview of molecule-based magnetism as a rapidly developing interdisciplinary field, topological symmetry rule as the first principle of spin alignment in organic open-shell systems in the ground state, the proposal of organic through-bond 1D and 2D ferro- and superparamagnets and the detection of the first organic high-spin molecule, m-phenylenebis(phenylmethylene) in the quintet ground state (S = 2), followed by extended organic high-spin systems with π-conjugation such as aromatic hydrocarbons having S = 3, 4, 5. The paper also describes a theoretical approach to the understanding of electronic spin structures of organic high-spin molecules by invoking both Heisenberg and Hubbard model Hamiltonians, weakly interacting intramolecular high-spin systems from both experimental and theoretical sides, the spin density distribution of the first organic high-spin molecule in terms of electron- nuclear multiple resonance spectroscopy and the detection and characterization of ionic high-spin hydrocarbons, emphasizing the establishment of high spin chemistry underlying organic molecular magnetism.     

High sensitivity CW-cavity ring down spectroscopy of water in the region of the 1.5 μm atmospheric window

The absorption spectrum of natural water vapour around 1.5 μm has been recorded with a typical sensitivity of 5 × 10⁻¹⁰ cm⁻¹ by using a CW-cavity ring down spectroscopy set up based on fibred DFB lasers. A series of 31 DFB lasers has allowed a full coverage of the 6130.8-6748.5 cm⁻¹ (1.63-1.48 μm) region corresponding to the H transparency band of the atmosphere. The line parameters (wavenumber and intensity) of a total of 5190 lines, including 4247 lines of water vapor, were derived by a one by one fit of the lines to a Voigt profile. Different isotopologues of water (H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, and HD¹⁶O) present in natural abundance in the sample contribute to the spectrum. For the main isotopologue, H₂¹⁶O, 2130 lines were measured with line intensities as weak as 10⁻²⁹ cm/molecule while only 926 lines (including a proportion of 30% inaccurate calculated lines) with a minimum intensity of 3 × 10⁻²⁷ cm/molecule are provided by the HITRAN and GEISA databases. Our comparison in the whole 5750-7965 cm⁻¹ region, has also evidenced that an error in the process of conversion of the intensity units from cm⁻²/atm to cm⁻¹/(molecule × cm⁻²) at 296 K, has led to H₂¹⁶O line intensities values listed in the HITRAN-2000 database, systematically 8 % below the original FTS values. The rovibrational assignment was performed on the basis of the ab initio calculations by Schwenke and Partridge with a subsequent refinement and validation using the Ritz combination principle together with all previously measured water transitions relevant to this study. This procedure allowed determining 172, 139, 71, and 115 new energy levels for the H₂¹⁶O, H₂¹⁸O, H₂¹⁷O, and HD¹⁶O isotopologues, respectively. The results are compared with the available databases and discussed in regard of previous investigations by Fourier transform spectroscopy. The spectrum analysis has showed that most of the transitions which cannot be assigned to water are very weak and are due to impurities such as carbon dioxide and ammonia, leaving only about 3% of the observed transitions unassigned. The interest of a detailed knowledge of water absorption for trace detectors developed in the 1.5 μm range is underlined: for instance HDO contributes significantly to the considered spectrum while no HDO line parameters are provided by the HITRAN database.     

水泥基压电复合材料的制备及极化工艺研究

采用压制成型法，首次以快硬早强的硫铝酸盐水泥为基体制备了水泥基压电复合材料。详细阐述了水泥基压电复合材料的制备过程；通过实验确定了适宜的极化条件，分析讨论了极化过程中出现漏电流的原因，并提出了一些初步的解决途径。结果表明，对硫铝酸盐水泥基压电复合材料来说，适宜的极化工艺参数：极化电场强度为4kV／mm，极化时间为45min，极化温度应低于130℃。