Magnetic properties of TbMn6Sn6-xGax (x=0.0－1.2) compounds

Effects of Ga substitution for Sn on the structure and magnetic properties of TbMn₆Sn_6-xGa_x (x=0.0－1.2) compounds have been investigated by means of x-ray diffraction, magnetization measurement and ¹¹⁹Sn M?ssbauer spectroscopy. The substitution of Ga for Sn results in a decrease in lattice constants and unit-cell volumes. The magnetic ordering temperature decreases monotonically with increasing Ga content from 423 K for x=0.0 to 390 K for x=1.2. At room temperature, the easy magnetization direction changes from the c-axis to the ab-plane. This variation implies that the substitution of Ga for Sn leads to a decrease in the c-axis anisotropy of the Tb sublattice. An increase in the non-magnetic Ga concentration results in a monotonic decrease of the spontaneous magnetization M_s at room temperature. Since there are three non-equivalent Sn sites, 2c (0.33, 0.67,0), 2d (0.33, 0.67,0.5) and 2e (0,0,0.34) in the TbMn₆Sn_6-xGa_x compounds, the ¹¹⁹Sn M?ssbauer spectra of the TbMn₆Sn₆ and TbMn₆Sn_5.4Ga_0.6 compounds can be fitted by three sextets. The hyperfine fields (HFs) decrease in the order of HF(2d)>HF(2e)>HF(2c), which is in agreement with the magnetic structure.     

Competing polarization mechanisms in the heavy-fermion paramagnet CeCu<Subscript><Emphasis Type="Bold">6</Emphasis></Subscript>

Nuclear magnetic resonance (NMR) and relaxation of ⁶³Cu and ⁶⁵Cu in a powder sample of the heavy-fermion paramagnet CeCu₆ is measured and analysed quantitatively. Five different Cu sites are accessible to a detailed analysis. We derive quadrupolar splitting frequencies, Ce to Cu transferred hyperfine field coupling constants, and transversal as well as longitudinal relaxation behaviour. Only small relaxation anomalies are observed at the orthorhombic to monoclinic structural phase transition of CeCu₆. We point to the different importance of transferred hyperfine interaction and local conduction electron density for static or dynamic part, respectively, of Cu hyperfine interaction. The different sign of the transferred hyperfine interaction from Ce³⁺ to different Cu neighbours reveals the different competing interaction mechanisms, giving rise to the heavy-fermion paramagnetic behavior of CeCu₆. Received 20 November 2001     

MO analysis of macroscopic supercurrent flow in MgB 2

We present results from an extended magneto-optical (MO) analysis of two samples cut from high-density pellets of MgB₂. The first sample was studied in order to show that no matter how large the sample is and despite the bulk granularity, the material enters into a critical state in a crystal-like fashion. The second sample was chosen for the quantitative analysis. A numerical approach based on an inverted 2D Biot-Savart model was used to calculate the current paths across the homogeneous polycrystalline bulk, as well as in the vicinity and across some morphological defects. Local current densities in the homogeneous part were estimated as a function of the applied magnetic field at different temperatures, in three regimes: below full penetration, at full penetration and above full penetration, respectively. A hypothesis of interpretation of the apparent absence of magnetic granularity inside the polycrystalline microstructure is presented. It is related to a critical state likely reached by a network of strongly coupled Josephson junctions. Received 31 May 2001 and Received in final form 5 December 2001     

The surface science of enzymes

One of the largest challenges to science in the coming years is to find the relation between enzyme structure and function. Can we predict which reactions an enzyme catalyzes from knowledge of its structure—or from its amino acid sequence? Can we use that knowledge to modify enzyme function? To solve these problems we must understand in some detail how enzymes interact with reactants from its surroundings. These interactions take place at the surface of the enzyme and the question of enzyme function can be viewed as the surface science of enzymes. In this article we discuss how to describe catalysis by enzymes, and in particular the analogies between enzyme catalyzed reactions and surface catalyzed reactions. We do this by discussing two concrete examples of reactions catalyzed both in nature (by enzymes) and in industrial reactors (by inorganic materials), and show that although analogies exist and the two kinds of catalyst can be described by similar tools, nature and human effort have come up with different solutions. This on the other hand implies that new and improved catalysts may be made by learning from nature.     

镧与真空沉积银纳米粒子的金属间化合

根据HumeRothery规则,分析了银与镧两元素之间形成金属间化合物的倾向性,并根据真空蒸发沉积的条件,分析了在真空蒸发沉积情况下镧与银之间形成金属间化合物的可能性.用X射线光电子能谱化学位移方法对真空蒸发沉积的银、镧薄膜进行了分析,结果表明在真空沉积条件下镧与银之间的确形成了金属间化合物. 关键词： 金属间化合物 镧 银 纳米粒子     

Description and Performance Analysis of an Infrared Library Search System

Abstract

An infrared library search system is described. The spectral library consists of 608 FT-IR spectra represented with a data point every 4 cm^?1 in the 3700–500 cm^?1 range. Four different similarity measures for spectral search were implemented. Performance analysis was carried out in order to estimate the ability of the system to identify organic compounds on the basis of their IR spectra.     

Long Distance Electronic Effects on the Rotational Potential Barriers Around the Caromatic-Cethylenic Bond

A systematic study of the rotational activation free energy around the C_aromatic-C_ethylenic bond of para-substituted styrene systems is carried out in the present work from a quantum chemistry point of view.

Calculations of the rotational potential barriers in the AM1 approach are developed as function of the electron-donor groups localized on the aromatic ring. Based on these calculations and thermodynamical data, we predict changes in the activation free energy barriers due to the long distance electronic effects of the substituents in acetophenones, cinnamaldehydes and benzalketones according to the following equation:

Our results agree the experimental measurements registered up to date and the standard deviations are similar to experimental determinations.     

Orientational order parameter estimated from molecular polarizabilities – an optical study

An optical study of N-(p-n-alkyloxybenzylidene)-p-n-butyloxyanilines, nO.O4 compounds with the alkoxy chain number n?=?1, 3, 6, 7, and 10 has been carried out by measuring the refractive indices using modified spectrometer and direct measurement of birefringence employing the Newton's rings method. Further, the molecular polarizability anisotropies are evaluated using Lippincott δ-function model, the molecular vibration method, Haller's extrapolation method, and scaling factor method. The molecular polarizabilities α _e and α ₀ are calculated using Vuk's isotropic and Neugebauer anisotropic local field models. The order parameter S is estimated by employing the molecular polarizability values determined from experimental refractive indices and density data and the polarizability anisotropy values. Further, the order parameter S is also obtained directly from the birefringence data. A comparison has been carried out among the order parameter obtained from different ways and the results are compared with the body of the data available in the literature.     

MOCVD外延生长AlGaAs组份的在线监测

利用反射各向异性谱( RAS)和反射谱在线监测了AlxGa1-xAs样品的金属有机化合物汽相淀积(MOCVD)外延生长过程.通过在线监测得到的RAS和反射谱可以敏感地反映出AlxGa1-xAs外延层组份发生的变化,从而优化外延生长工艺.实验表明,反射谱中的振荡周期可以在线计算组份和生长速率,利用反射谱中的振荡的第一个最...     

The stabilities, electronic structures and elastic properties of Rb-As systems

The structural, electronic and elastic properties of Rb–As systems (RbAs in NaP, LiAs and AuCu structures, RbAs2 in the MgCu2 structure, Rb3 As in Na3As, Cu3 P and Li3Bi structures, and Rb5 As4 in the A5B4 structure) are investigated with the generalized gradient approximation in the frame of density functional theory. The lattice parameters, cohesive energies, formation energies, bulk moduli and the first derivatives of the bulk moduli (to fit Murnaghan’s equation of state) of the considered structures are calculated and reasonable agreement is obtained. In addition, the phase transition pressures are also predicted. The electronic band structures, the partial densities of states corresponding to the band structures and the charge density distributions are presented and analysed. The second-order elastic constants based on the stress-strain method and other related quantities such as Young’s modulus, the shear modulus, Poisson’s ratio, sound velocities, the Debye temperature and shear anisotropy factors are also estimated.