铁分子Fe2的自旋极化效应

采用密度泛函方法(B3P86)对 Fe_2分子结构进行了优化.计算结果中未观察到自旋污染,基态波函数与高态波函数并未混杂,结果表明,Fe_2中有8个未配对电子,这些电子空间分布不同和自旋平行产生的自旋极化效应,使 Fe_2能量最低.计算结果表明,Fe_2分子的基态是~9∑_g~ ,并非~7Δ_u,进而表明 Fe_2的自旋平行效应比电子自旋配对效应要强.计算得到该分子基态的二阶、三阶和四阶力常数分别为1.4115×10~(-2)aJ/nm~2、-37.1751×10~3aJ/nm~3和 98.7596×10~4aJ/nm~4；光谱数据ω_eχ_e、B_e、α_e分别为0.3522、0.0345、 0.4963×10~(-4)cm~(-1)；离解能为3.5522eV,平衡键长为0.2137nm,振动频率为292.914cm~(-1)；并得到了 Murrel-Sorbie 函数.     

Patterns at the onset of electroconvection in freely suspended smectic films

We report the results of experiments on electrically driven convection that occurs in a thin, freely suspended film of smectic A liquid crystal when an electric field is applied in the plane of the film. Convection in a vortex pattern is found above a well-defined critical voltage. The film behaves as a two-dimensional isotropic liquid: neither its thickness nor the director field are modified by the flow. We present measurements of the critical voltage at the onset of convection in two experimental configurations—one which allows the injection of charges into the film from the electrodes, and one which does not. When injection is present, the critical voltage for the onset of flow increases monotonically with increasing frequency of applied field. With no injection, there is no instability at DC and the critical voltage diverges there. The nature of the flow pattern observed at onset changes with frequency. Below a certain frequency the film flows in vortices that extend over the width of the film; above this frequency the flow is confined to two lines of smaller vortices localized along the electrodes. We present a simple discussion of the mechanisms which drive the convection.     

Effects of annealing conditions on the electrical properties of Bi4-xNdxTi3O12 (x = 0.46) thin films processed at low temperature

Neodymium-substituted Bi₄Ti₃O₁₂ (BNdT) thin films were prepared by a chemical solution deposition technique on platinum- coated silicon substrates. All of the samples were annealed at the relatively low temperature of 600 °C by a rapid thermal annealing process in different atmospheres, such as O₂, air, and nitrogen, and vacuum. Irrespective of different annealing atmospheres, all of the BNdT thin films exhibit good ferroelectric properties, such as a saturated hysteresis loop, good fatigue endurance, and low leakage current density. A large remanent polarization (P_r) of ∼48 μC/cm² with an electric field of 240 kV/cm was observed from the BNdT thin film annealed in O₂ atmosphere. The BNdT thin films annealed in nitrogen and vacuum, at reduced oxygen partial pressures, exhibit smaller P_r than that annealed in oxygen. The difference of P_r of the BNdT thin films annealed in different atmospheres may originate from differences in the grain sizes and the number of oxygen vacancies. PACS 77.55.+f; 77.80.-e; 77.80.Fm; 81.15.-z     

Solid-phase epitaxy of CaSi2 on Si(1 1 1) and the Schottky-barrier height of CaSi2/Si(1 1 1)

Thin Ca films were evaporated on Si(1 1 1) under UHV conditions and subsequently annealed in the temperature range 200–650 °C. The interdiffusion of Ca and Si was examined by ex situ Auger depth profiling. In situ monitoring of the Si 2p core-level shift by X-ray photoemission spectroscopy (XPS) was employed to study the silicide formation process. The formation temperature of CaSi₂ films on Si(1 1 1) was found to be about 350 °C. Epitaxial growth takes place at T≥400 °C. The morphology of the films, measured by atomic force microscopy (AFM), was correlated with their crystallinity as analyzed by X-ray diffraction (XRD). According to measurements of temperature-dependent I–V characteristics and internal photoemission the Schottky-barrier height of CaSi₂ on Si(1 1 1) amounts to qΦ_Bn=0.25 eV on n-type and to qΦ_Bp=0.82 eV on p-type silicon.     

Compact integration operators for Fréchet-space-valued measures

Many operators in Banach spaces occur as the integration operator of a suitable vector measure; their compactness is completely described in [19]. However, many important spaces X in analysis (and integration operators in such spaces) do not fall into this scheme because X is not normable. Characterizing the compactness of integration operators in this setting is the aim of this note. The methods and techniques employed are quite different to the Banach space arguments used in [19].     

Rigidity and finiteness under Ricci curvature and volume controls

Consider the class of closed Riemannian manifolds M of dimension dim(M) \geqq 3 \dim(M) \geqq 3 , Ricci curvature Ric(M) \geqq -(n - 1) \textrm{Ric}(M) \geqq -(n - 1) , diameter diam(M) < D and almost maximal volume. We show that the isomorphism types of fundamental groups characterize the diffeomorphism types of manifolds in such a class. In particular, it can be viewed as a generalization of the well-known Mostow‘s rigidity theorem and a finiteness theorem.     

Applications of coupled LC-GC: A review

Although coupled liquid chromatographygas chromatography (LC-GC) was first demonstrated ten years ago, only in the last few years has there been a sudden surge of interest in the technique. Approximately 70% of the total number of LC-GC applications have been published in the last two years (1987–88) alone. This review categorizes LC-GC publications into four main application areas: fossil fuels, foods, environmental samples, biologiical/pharmaceutical samples, and miscellaneous samples. Multidimensional separations carried out using other coupled-column chromatographic techniques (such as supercritical fluid chromatography (SFC) with GC, and on-line trace enrichment-GC) have also been included in this review.     

Development and investigation of perovskite (ABO3)-type oxides for power generation

Critical problems of the present approach of electrolytes for Solid Oxide Fuel Cells (SOFCs) for commercialization are discussed. Major progress is expected from the development of materials based on the “SEA (Single Element Arrangement)” concept. The galvanic cell consists in this case basically of a single chemically homogeneous compound, which functions as electrodes at high and low activity and as electrolyte at intermediate activities of the electroactive component. In view of the large structural flexibility of the chemical nature of the constitutents, we explored perovskite (ABO₃)-type compounds to be used as SEAs for SOFCs. Results of studies on Pr-substituted LSGM and Fe-substituted SrSnO₃ perovskite-type oxides are presented. For instance, SrSn_1-xFe_xO_3-δ with x=0.1 exhibits p and n-type electronic conduction at the cathode and anode sides of the SOFC, respectively, while oxide ion conduction prevails at intermediate oxygen partial pressures. The SEA concept is also applicable for other devices in the field of Ionics.     

直流磁控溅射一步法原位制备MgB2超导薄膜

用MgB2靶,控制直流磁控溅射工作在异常辉光放电或弧光放电状态,在SrTiO3衬底上原位一次性得到了MgB2超导薄膜,其起始转变温度为32K,零电阻温度为15K. 关键词： 高温超导体 超导薄膜 磁控溅射 二硼化镁     

Charge transport in a polypeptide chain

Charge transport is one important example of signal transduction in a protein which is responsible for action at a distance, and is a fundamental process in biochemical action. A model is presented in which electronic effects interact with motional processes to combine into a bifunctional model. This model is investigated with new detailed molecular dynamics calculations and successfully explains such action at a distance. Received 1st February 2002 / Received in final form 26 May 2002 Published online 13 September 2002