First-principles study of the electronic structures and magnetic properties of 3d transition metal-doped anatase TiO2

We study the electronic structures and magnetic properties of the anatase TiO2 doped with 3d transition metals (V, Cr, Mn, Fe, Co, Ni), using first-principles total energy calculations based on density functional theory (DFT). Using a molecular-orbital bonding model, the electronic structures of the doped anatase TiO2 are well understood. A band coupling model based on d-d level repulsions between the dopant ions is proposed to understand the chemical trend of the magnetic ordering. Ferromagnetism is found to be stabilized in the V-, Cr-, and Co-doped samples if there are no other carrier native defects or dopants. The ferromagnetism in the Cr- and Co-doped samples may be weakened by the donor defects. In the Mn-, and Fe-doped samples, the ferromagnetism can be enhanced by the acceptor and donor defects, respectively.

Aluminium doping induced enhancement of p-d coupling in ZnO

Valence-band type Auger lines in Al doped and undoped ZnO were comparatively studied with the corresponding core level x-ray photoelectron spectrography (XPS) spectra as references. Then the shift trend of energy levels in the valence band was that p and p-s-d states move upwards but e and p-d states downwards with increasing Al concentration. The decreased energy of the Zn 3d state is larger than the increased energy of the 0 2p state, indicating the lowering of total energy. This may indicate that Al doping could induce the enhancement of p-d coupling in ZnO, which originates from stronger Al-O hybridization. The shifts of these states and the mechanism were confirmed by valence band XPS spectra and 0 K-edge x-ray absorption spectrography (XAS) spectra. Finally, some previously reported phenomena are explained based on the Al doping induced enhancement of p-d coupling.

Monostable-Bistable Transition Logic Element (MOBILE) Model for Single-Electron Transistors

The traditional monostable-bistable transition logic element (MOBILE) structure is usually composed of resonant tunneling diodes (RTD). This letter describes a new type MOBILE structure consisting of single-electron transistors (i.e. SET-MOBILE). The analytical model of single-electron transistors ( SET) has been considered three states (including an excited state) of the discrete quantum energy levels. The simulation results show negative differential conductance (NDC) characteristics in I-DS-V-DS curve. The SET-MOBILE utilizing NDC characteristics can successfully realize the basic logic functions as the RTD-MOBILE.

Formalization and specification for controlling process modularity in mobile computing

新的计算模式，普适计算和全局计算，正在作为高度分布式和移动计算的计算模式展现出来。这篇论文探讨了在抽象层面上支持这些新型计算模式的适合的形式化基础，关注在进程移动单位上的控制, 以便在分布式与移动计算环境下更好地协调进程的移动性。 论文的第一部分概述了针对分布式、移动计算的现有进程演算模型中的进程移动单元，并且设计了一种在此方面更优、更具弹性的进程框架。为了表示这种进程框架，我们提出了一种新的、针对移动和分布式系统的进程演算,这种进程演算的优点是动态、弹性的控制进程的移动单元；具体的思路就是扩展π- calculus以及其支持分布式和移动性的变体。我们把这种新的演算叫做Modular π-calculus。我们通过这种演算的提出来说明进程框架提供了一种针对移动进程更为合适的协调机制以及编程模型，例如移动的代理和动态组件载入的支持。之后，我们通过讨论互模拟的几种提法来具体说明能够反映演算设计的进程描述的关键，之后我们讨论了它们的具体性质。 本文的第二部分提出了一个对进程模型的行为和性质进行推理的规约框架。首先，提出了一个对Modularπ-calculus中进程的系统性质进行规约的模态逻辑。为了更好的理解该逻辑，文中对由这个逻辑推出的进程等价的特征进行了研究，并且证明了该逻辑的区分能力介于互模拟和结构一致之间。接下来关于这个规约框架的自动化，本文针对该逻辑和Modular π-calculus的有限控制子集，提出了模型检测算法，并且给出了算法正确性的证明。同时文中贯穿了一些实际且直观的例子，以展现本文提出的一组框架即演算、逻辑和模型算法的有效性。

Theoretical study of p-d hybridization in Co perovskite

The real-space recursion method and unrestricted Hartree-Fock approximation have been applied to calculate the density of states of various Co perovskite, CeCoO3, SrCoO3 and Sr1-xCexCoO3. We have studied the magnetically ordered states of these Co perovskites in an enlarged double cell, and find its various magnetic structures due to the occupancy of 3d band and its interaction with neighboring Co ions. In this study, we have studied the p-d hybridization of the three Co perovskites, we find t(2g) electrons are localized and the flat e(g) band is responsible for the itinerant behavior, and although the rare earth elements itself contribute little to the DOS at the Fermi energy, the DOS at Fermi energy and the magnetic moment changed consequently because of different valence of Co ions in these compounds and p-d hybridization effect is very important. (C) 2009 Elsevier B.V. All rights reserved.

Hydrothermal Synthesis, Structures, and Luminescent Properties of Seven d(10) Metal-Organic Frameworks Based on 9,9-Dipropylfluorene-2,7-Dicarboxylic Acid (H(2)DFDA)

A series of Zn(II) and Cd(II) metal-organic frameworks, namely, [Zn(DFDA)] (1), [Cd(DFDA)(C2H5OH)] (2), [Zn-2(DFDA)(2)(L-1)(2)](2) center dot 3H(2)O (3), [Cd-2(DFDA)(2)(L-1)(2)] (4), [Zn(DFDA)(L-2)] (5), [Cd(DFDA)(L-2)(DMF)] (6), and [Zn(DFDA)(L-3)] (7) (where DFDA = 9,9-dipropylfluorene-2,7-dicarboxylate anion, L-1 = 1,4-bis(imidazol-1-ylmethyl)benzene, L-2 = 1,1'-(1,4-butanediyl) bis(imidazole), L-3 = 2,2'-bipyridine) have been synthesized under hydrothermal conditions and structurally characterized. Compound 1 exhibits a three-dimensional (3D framework containing one-dimensional (1D) Zn(II)-O clusters, with (4(8).6(7)) topology. Compound 2 contains hydrophobic channels built from infinite 1D Cd(II)-O clusters, with (4(8).5(4).6(3)) topology.

Synthesis and Crystal Structure of a New 3D Copper B-Paradodecatungstate Compound: [Na-2(H2O)(8)][Na-8(H2O)(20)][Cu(en)(2)][W12O42] center dot 3H(2)O

A new polyoxotungstate complex [Na-2(H2O)(8)][Na-8(H2O)(20)][Cu(en)(2)][W12O42] center dot 3 H2O (1) (en = ethylenediamine) has been synthesized in aqueous solution and characterized by elemental analysis, IR spectroscopy and TG analysis, together with a single crystal X-ray diffraction study. In compound 1, the Cu(en)(2)(2+) complex cation links the [W12O42](12-) anions to form a I D chain, and the ID chains are further interconnected with Na-8(H2O)(20)(8+) and Na-2(H2O)(8)(2+) cations to construct a new 3D framework.

Electronic structures and chemical bonding in transition metal monosilicides MSi (M=3d, 4d, 5d elements)

Bond distances, vibrational frequencies, electron affinities, ionization potentials, dissociation energies, and dipole moments of the title molecules in neutral, positively, and negatively charged ions were studied using the density functional method. Ground state was assigned for each species. The bonding patterns were analyzed and compared with both the available data and across the series. It was found that besides an ionic component, covalent bonds are formed between the metal s, d orbitals and the silicon 3p orbital. The covalent character increases from ScSi (YSi) to NiSi (PdSi) for 3d (4d) metal monosilicides, then decreases. For 5d metal monosilicides, the covalent character increases from LaSi to OsSi, then decreases. For the dissociation of cations, the dissociation channel depends on the magnitude of the ionization potential between metal and silicon. If the ionization potential of the metal is smaller than that of silicon, channel MSi+-> M++Si is favored. Otherwise, MSi+-> M+Si+ will be favored. A similar behavior was observed for anions, in which the dissociation channel depends on the magnitude of electron affinity.

Investigation of covalency and spectrum shifts in 3d transition-metal compounds

By using a correction factor of d electron effects on bond, PV theory is applied to the calculation of chemical bond;parameters of d transition-metal compounds. Racah parameters and Mossbauer isomer shifts are calculated, and the results are agreement with the experimental values.

Application of forecasting structural cracks technique of 3D move in Chengdao buried hill

3DMove software, based on the three-dimension structural model of geologic interpretation, can forecast reservoir cracks from the point of view of formation of the structural geology, and analyze the characteristics of the cracks. 3DMove software dominates in forecasting cracks. We forecast the developments and directions of the cracks in Chengbei buried hill with the application of forecasting technique in 3DMove software, and obtain the chart about strain distributing on top in buried hill and the chart about relative density and orientation and the chart about the analysis of crack unsealing. In Chengbei 30 buried hill zone, north-west and north-east and approximately east-west cracks in Cenozoic are very rich and the main directions in every fault block are different. Forecasting results that are also verified by those of drilling approximately accord with the data from well logging, the case of which shows that the technique has the better ability in forecasting cracks, and takes more effects on exploration and exploitation of crack reservoir beds in ancient buried hill reservoirs.

2-(2-Phenyl-1H-phenanthro-[9,10-d]imidazole-1-yl)-acetic acid (PPIA) and its application for determination of amines by high performance liquid chromatography with fluorescence detection and identification with mass spectroscopy/atmospheric pressure chemical ionization

A simple, sensitive, and mild method for the determination of amino compounds based on a condensation reaction with 1-ethyl-3-(3-dimethylaminopropyl)-carbodiimide hydrochloride (EDC-HCI) as the dehydrant with fluorescence detection has been developed. Amines were derivatized to their acidamides with labeling reagent 2-(2-phenyl-1H-phenanthro-[9,10-d]imidazole-1-yl)-acetic acid (PPIA). Studies on derivatization conditions indicated that the coupling reaction proceeded rapidly and smoothly in the presence of a base catalyst in acetonitrile to give the corresponding sensitively fluorescent derivatives with an excitation maximum at lambda(ex) 260nm and an emission maximum at lambda(em) 380nm. The labeled derivatives exhibited high stability and were enough to be efficiently analyzed by high-performance liquid chromatography. Identification of derivatives was carried out by online post-column mass spectrometry (LC/APCI-MS/MS) and showed an intense protonated molecular ion corresponding m/z [MH](+) under APCI in positive-ion mode. At the same time, the fluorescence properties of derivatives in various solvents or at different temperature were investigated. The method, in conjunction with a gradient elution, offered a baseline resolution of the common amine derivatives on a reversed-phase Eclipse XDB-C-8 column. LC separation for the derivatized amines showed good reproducibility with acetonitrile-water as mobile phase. Detection limits calculated from 0.78 pmol injection, at a signal-to-noise ratio of 3, were 3.1-18.2 fmol. The mean intra- and inter-assay precision for all amine levels were < 3.85% and 2.11%, respectively. Excellent linear responses were observed with coefficients of > 0.9996. The established method for the determination of aliphatic amines from real wastewater and biological samples was satisfactory. (c) 2006 Elsevier B.V. All rights reserved.

基于显微视觉的微纳尺度3D检测方法

微观尺度下的观测与操作是进行微纳米科学技术研究与实现、微纳米特性发现与利用、加工制造的重要技术手段。因此微纳米操作的关键技术问题主要包括两个方面：微纳米操作的观测成像，通过成像微纳米尺度下的物体可以被观测者所感知和观测；利用感知与观测信息指导微纳米尺度下机械操作控制。深度信息在计算机视觉的研究中占有着重要的地位，它使我们更好地理解现实世界中物体的3D关系。因此，利用深度信息实现3D测量逐渐被应用于微纳米操作的观测成像领域。工作域显微图像是唯一能反映被控目标体运动和位置的反馈信息，自然对象的深度信息也只能从此中获得。虽然很难自动地从这个平面图像中获得，但根据显微镜点扩散模型的光学特点，可以构造合理的模糊度判据，实现对象深度信息恢复。本文作者以微观尺度下的3D视觉观测与可视化为应用背景，通过分析几何光学成像中的各种成像规律。建立图像的模糊度判据，并利用该判据完成了微观尺度下的3D视觉观测与可视化。主要工作包括：（1）分析光学成像的基本原理，了解光学成像过程中聚焦和离焦成像现象发生条件和描述方法；分析图像清晰/模糊程度与景物深度变化之间的关系规律，进而给出基于光学图像信息的微观景物深度测量理论依据；（2）结合序列图像的清晰/模糊程度变化规律，分析不同测度算子对于清晰/模糊程度响应的灵敏度与适应性；提出建立适宜的模糊测度算子方法。（3）基于模糊测度算子和模糊化测度分布模型，提出建立微观尺度下的显微视觉图像与实际景物的模糊度-深度关系模型的获取实验方法。设计实验系统与实验方法，完成微观3D视觉观测；（4）通过基于模糊化测度的微观景物深度信息获取研究，提出微观景物的3D重建方法，实现微观尺度下的3D重建及其可视化方法，完成实验验证。本文就微纳米技术研究中的显微成像离焦现象进行了分析，给出了建立基于模糊测度的微米尺度下离焦度与景物深度信息关系的方法；分析了不同梯度算子所具有的不同模糊测度响应；并以实验验证了利用这种模糊测度可以对微观尺度下的景物进行深度信息获取,并且利用深度信息进行3D重建。

Stimulus Familiarity Determines Recognition Strategy for Novel 3-D Objects

We describe a psychophysical investigation of the effects of object complexity and familiarity on the variation of recognition time and recognition accuracy over different views of novel 3D objects. Our findings indicate that with practice the response times for different views become more uniform and the initially orderly dependency of the response time on the distance to a "good" view disappears. One possible interpretation of our results is in terms of a tradeoff between memory needed for storing specific-view representations of objects and time spent in recognizing the objects.

3D Pose from Three Corresponding Points Under Weak-Perspective Projection

Model-based object recognition commonly involves using a minimal set of matched model and image points to compute the pose of the model in image coordinates. Furthermore, recognition systems often rely on the "weak-perspective" imaging model in place of the perspective imaging model. This paper discusses computing the pose of a model from three corresponding points under weak-perspective projection. A new solution to the problem is proposed which, like previous solutins, involves solving a biquadratic equation. Here the biquadratic is motivate geometrically and its solutions, comprised of an actual and a false solution, are interpreted graphically. The final equations take a new form, which lead to a simple expression for the image position of any unmatched model point.