Novel methods and universal software for HRXRD, XRR and GISAXS data interpretation

Several novel methods for evaluation and interpretation of X-ray data from modern nanostructures are presented along with their applications. The background of methods and their relations to fundamental problems of X-ray analysis is shortly described. The key features of LEPTOS software, which is designed for the analysis of X-ray data measured with various geometries and setups and implements all discussed techniques, are discussed.     

Application of the stabilization method to interacting resonances

The stabilization method is applied to the case of interacting resonances in the photo-dissociation of van der Waals clusters composed by a rare gas atom bound to a dihalogen molecule. The study of an illustrative two-dimensional model consisting in a T-shaped NeI₂ molecule shows the adequacy of the method whenever the projection of the stabilization wave functions on the assumed prepared initial state is accounted for. The agreement of the fragmentation cross-sections with some previous results using the effective resolvent method and accurate close-coupling calculations is excellent. The method reveals its utility as a complementary tool since allows, through the analysis of the stabilization wave function in terms of zero-order levels, a precise characterization of the resonant states involved. Received 5 April 2002 / Received in final form 24 May 2002 Published online 19 July 2002     

原位漫反射红外光谱研究氮氧化物在Ag-ZSM-5催化剂上的吸附态及选择性催化还原反应机理

利用原位分析方法对催化剂表面吸附态进行动态表征，对了解催化反应机理具有重要的意义。漫反射红外光谱是一种理想的原位方法，应用该方法在298－773K范围原位考察了以丙烯为还原剂，NO在Ag-ZSM-5催化剂上的吸附态及选择性催化还原过程。认为NO的选择性催化还原符合直接作用机理，还原的关键是形成有机－氮氧化物（R－NO2或R－ONO）中间体。O2的作用是使C3H6充分活化，并是有效产生有机－氮氧化物不可缺少的条件。     

红外光谱在定量分析中的应用

本文对近十年红外光谱在定量分析中的应用进行了概述。偏最小二乘法,一阶导数、二阶导数等化学计量法在定量分析中得到了普遍的应用,反射、探针、漫反射等技术的发展拓宽了红外光谱定量分析的领域。固体、液体、气体均可计量的优势更加突出。实现了单一物质,二元或多元物质的定量测定。     

Synthesis and chelation properties of new polymeric ligand derived from 8-hydroxy-5-azoquinoline hydroxy benzene

8-Hydroxy-5-azoquinoline phenyl methacrylate-formaldehyde (8H5AQPMA-F) macromonomer was prepared from methacryloyl chloride with condensation products of 8-hydroxy-5-azoquinoline phenol-formaldehyde, and polymerized in DMF at 70 °C using benzoyl peroxide as free radical initiator. Poly(8H5AQPMA-F) was characterized by infrared and nuclear magnetic resonance spectroscopic techniques. Polychelates were obtained when the DMF solution of the resin containing few drops of ammonia was treated with the aqueous solution of Cu(II)/Ni(II). Elemental analysis of the polychelates indicates that the metal to ligand ratio was about 1:2. The IR spectra of polychelates suggest that the metals were coordinated through the oxygen of the phenolic-OH group and nitrogen of the quinoline ligand. The DRS and magnetic moment data indicate a square planar for Cu(II) complex whereas octahedral for Ni(II) complex. The TGA data revealed the thermal stability of the resin and the polychelates. X-ray diffraction study revealed the incorporation of the metal ions significantly enhanced the degree of crystallinity. The sorption properties of the chelate-forming resin towards various divalent metal ions [Cu(II) and Ni(II)] were studied as a function of pH and electrolyte.     

复合近红外光谱法在牛奶测定中的应用

研究了用于快速测定牛奶主要成分含量的近红外透射光谱法和漫反射光谱法,分析了两种方法在实际测量中的差异,并提出将两种方法结合形成复合光谱法用于牛奶成分含量的检测。结果表明:复合光谱法的应用有效地提高了多变量回归分析中牛奶成分含量的预测精度。     

Magnetic,Mössbauer and optical spectroscopic properties of the AFe3O(PO4)3 (A = Ca,Sr, Pb) series of powder compounds

AFe₃O(PO₄)₃ (A = Ca, Sr and Pb) powder compounds were studied by means of X-ray diffraction (XRD), electron-probe microanalysis (EPMA) coupled with wavelength dispersion spectroscopy (WDS), Raman and diffuse reflectance spectroscopies, specific heat and magnetic properties measurements. Magnetization, magnetic susceptibility and specific heat measurements carried out on AFe₃O(PO₄)₃ (A = Sr, Ca and Pb) powders firmly establish a series of three ferromagnetic (FM)-like second order phase transitions spanned over the 32–8 K temperature range. Room temperature Mössbauer spectroscopy and associated DFT calculations confirm the existence of three crystallographically non equivalent Fe³⁺ sites in the three compounds. Mössbauer spectra recorded as a function of temperature in the PbFe₃O(PO₄)₃ compound also establishes the occurrence of two purely magnetic and reversible phase transitions at 32 and 10 K. Diffuse reflectance measurements reveal two broad absorption bands at 1047 and 837 nm, in both PbFe₃O(PO₄)₃ and SrFe₃O(PO₄)₃ powders, with peak cross sections ∼10⁻²⁰ cm² typical of spin-forbidden and forced electric dipole intraconfigurational transitions.     

Diffuse scattering. X-rays vs. neutrons

Fundamental and experimental differences between X-ray and neutron scattering methods are outlined and the advantages of either radiation for the study of disorder in crystals are described. Special emphasis is laid on their complementarity, e.g. to identify the atomic species involved in the disorder or to decide between the elastic or inelastic nature of the diffuse scattering (static or dynamic disorder). This is illustrated by three examples: LiNbO₃ (dynamic nature of chain-like disorder), doped Zr0₂ (identification of cationic and anionic disorder components) and decagonal quasicrystals (distinction between quasi-isoelectronic elements).     

Study on the Structure of TiO2 Thin Film by Means of Diffuse Reflectance Infrared Fourier Transform Spectroscopy

The diffuse reflectance infrared spectra of TiO₂ thin films deposited on different base materials and formed under different experimental conditions(temperature, ratio of tetrabutyl titanate to water and adulteration of different metallic elements) were determined and the structure of the films were discussed.