S center dot center dot center dot O chalcogen bonding in sulfa drugs: insights from multipole charge density and X-ray wavefunction of acetazolamide

Experimental charge density analysis combined with the quantum crystallographic technique of X-ray wavefunction refinement (XWR) provides quantitative insights into the intra-and intermolecular interactions formed by acetazolamide, a diuretic drug. Firstly, the analysis of charge density topology at the intermolecular level shows the presence of exceptionally strong interaction motifs such as a DDAA-AADD (D-donor, A-acceptor) type quadruple hydrogen bond motif and a sulfonamide dimer synthon. The nature and strength of intra-molecular S center dot center dot center dot O chalcogen bonding have been characterized using descriptors from the multipole model (MM) and XWR. Although pure geometrical criteria suggest the possibility of two intra-molecular S center dot center dot center dot O chalcogen bonded ring motifs, only one of them satisfies the ``orbital geometry'' so as to exhibit an interaction in terms of an electron density bond path and a bond critical point. The presence of `s-holes' on the sulfur atom leading to the S center dot center dot center dot O chalcogen bond has been visualized on the electrostatic potential surface and Laplacian isosurfaces close to the `reactive surface'. The electron localizability indicator (ELI) and Roby bond orders derived from the `experimental wave function' provide insights into the nature of S center dot center dot center dot O chalcogen bonding.

Probing complex heterostructures using hard X-ray photoelectron spectroscopy (HAXPES)

X-ray Photoelectron Spectroscopy (XPS) plays a central role in the investigation of electronic properties as well as compositional analysis of almost every conceivable material. However, a very short inelastic mean free path (IMFP) and the limited photon flux in standard laboratory conditions render this technique very much surface sensitive. Thus, the electronic structure buried below several layers of a heterogeneous sample is not accessible with usual photoemission techniques. An obvious way to overcome this limitation is to use a considerably higher energy photon source, as this increases the IMFP of the photo-ejected electron, thereby making the technique more depth and bulk sensitive. Due to this obvious advantage, Hard X-ray Photo Electron Spectroscopy (HAXPES) is rapidly becoming an extremely powerful tool for chemical, elemental, compositional and electronic characterization of bulk systems, more so with reference to systems characterized by the presence of buried interfaces and other types of chemical heterogeneity. The relevance of such an investigative tool becomes evident when we specifically note the ever-increasing importance of heterostructures and interfaces in the context of a wide range of device applications, spanning electronic, magnetic, optical and energy applications. The interest in this nondestructive, element specific HAXPES technique has grown rapidly in the past few years; we discuss critically its extensive use in the study of depth resolved electronic properties of nanocrystals, multilayer superlattices and buried interfaces, revealing their internal structures. We specifically present a comparative discussion, with examples, on two most commonly used methods to determine internal structures of heterostructured systems using XPS. (C) 2015 Elsevier B.V. All rights reserved.

Study of band offsets at the Cu2SnS3/In2O3: Sn interface using x-ray photoelectron spectroscopy

Cu2SnS3 thins films were deposited onto In2O3: Sn coated soda lime glass substrates by spin coating technique. The films have been structurally characterized using x-ray Diffraction (XRD) and Atomic Force Microscopy (AFM). The morphology of the films was studied using Field Emission Scanning Electron Microscopy (FESEM). The optical properties of the films were determined using UV-vis-NIR spectrophotometer. The electrical properties were measured using Hall effect measurements. The energy band offsets at the Cu2SnS3/In2O3: Sn interface were calculated using x-ray photoelectron spectroscopy (XPS). The valence band offset was found to be -3.4 +/- 0.24 eV. From the valence band offset value, the conduction band offset is calculated to be -1.95 +/- 0.34 eV. The energy band alignment indicates a type-II misaligned heterostructure formation.

Study of band offsets at the Cu2SnS3/In2O3: Sn interface using x-ray photoelectron spectroscopy

Cu2SnS3 thins films were deposited onto In2O3: Sn coated soda lime glass substrates by spin coating technique. The films have been structurally characterized using x-ray Diffraction (XRD) and Atomic Force Microscopy (AFM). The morphology of the films was studied using Field Emission Scanning Electron Microscopy (FESEM). The optical properties of the films were determined using UV-vis-NIR spectrophotometer. The electrical properties were measured using Hall effect measurements. The energy band offsets at the Cu2SnS3/In2O3: Sn interface were calculated using x-ray photoelectron spectroscopy (XPS). The valence band offset was found to be -3.4 +/- 0.24 eV. From the valence band offset value, the conduction band offset is calculated to be -1.95 +/- 0.34 eV. The energy band alignment indicates a type-II misaligned heterostructure formation.

利用x射线激光干涉诊断等离子体电子密度

x射线激光探针干涉方法是诊断高温高密度激光等离子体电子密度等信息的重要工具．利用神光Ⅱ装置输出激光驱动的类镍-银x射线激光作为探针，成功地进行了马赫-曾德尔干涉法诊断实验，获得了清晰的包含等离子体信息的动态干涉条纹图像，并据此给出了待测C8H8等离子体临界面附近电子密度的空间分布。

Attosecond X-ray pulse obtained from linear Thomson scattering

Linear Thomson scattering by a relativistic electron of a short pulse laser has been investigated by computer simulation. Under a laser field with a pulse of 33.3-fs full-width at half-maximum, and the initial energy of an electron of gamma(0) = 10, the motion of the electron is relativistic and generates an ultrashort radiation of 76-as with a photon wave length of 2.5-nm in the backward scattering. The radiation under a high relativistic energy electron has better characteristic than under a low relativistic energy electron in terms of the pulse width and the angular distribution. (c) 2005 Elsevier GrnbH. All rights reserved.

Experimental and theoretical developments in extended x-ray absorption fine structure (EXAFS) spectroscopy

To obtain accurate information from a structural tool it is necessary to have an understanding of the physical principles which govern the interaction between the probe and the sample under investigation. In this thesis a detailed study of the physical basis for Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy is presented. A single scattering formalism of EXAFS is introduced which allows a rigorous treatment of the central atom potential. A final state interaction formalism of EXAFS is also discussed. Multiple scattering processes are shown to be significant for systems of certain geometries. The standard single scattering EXAFS analysis produces erroneous results if the data contain a large multiple scattering contribution. The effect of thermal vibrations on such multiple scattering paths is also discussed. From symmetry considerations it is shown that only certain normal modes contribute to the Debye-Waller factor for a particular scattering path. Furthermore, changes in the scattering angles induced by thermal vibrations produces additional EXAFS components called modification factors. These factors are shown to be small for most systems.

A study of the physical basis for the determination of structural information from EXAFS data is also presented. An objective method of determining the background absorption and the threshold energy is discussed and involves Gaussian functions. In addition, a scheme to determine the nature of the scattering atom in EXAFS experiments is introduced. This scheme is based on the fact that the phase intercept is a measure of the type of scattering atom. A method to determine bond distances is also discussed and does not require the use of model compounds or calculated phase shifts. The physical basis for this method is the absence of a linear term in the scattering phases. Therefore, it is possible to separate these phases from the linear term containing the distance information in the total phase.

X-ray observation of micro-failures in granular piles approaching an avalanche

An X-ray imaging technique is used to probe the stability of 3-dimensional granular packs in a slowly rotating drum. Well before the surface reaches the avalanche angle, we observe intermittent plastic events associated with collective rearrangements of the grains located in the vicinity of the free surface. The energy released by these discrete events grows as the system approaches the avalanche threshold. By testing various preparation methods, we show that the pre-avalanche dynamics is not solely controlled by the difference between the free surface inclination and the avalanche angle. As a consequence, the measure of the pre-avalanche dynamics is unlikely to serve as a tool for predicting macroscopic avalanches.

Determination of MgO/AlN heterojunction band offsets by x-ray photoelectron spectroscopy

MgO is a promising gate dielectric and surface passivation film for GaN/AlGaN transistors, but little is known of the band offsets in the MgO/AlN system. X-ray photoelectron spectroscopy was used to measure the energy discontinuity in the valence band (Delta E-v) of MgO/AlN heterostructures. A value of Delta E-v=0.22 +/- 0.08 eV was obtained. Given the experimental band gap of 7.83 eV for MgO, a type-I heterojunction with a conduction band offset of similar to 1.45 eV is found. The accurate determination of the valence and conduction band offsets is important for use of III-N alloys based electronic devices.

X-ray evidence for Ge/Si(001) island columns in multilayer structure

A Ge/Si(0 0 1) multilayer structure is investigated by cross-sectional transmission electron microscopy, atomic force microscopy and double crystal X-lay diffraction. We find that the multilayer-structure-related satellite peaks in the rocking curve exhibit a similar nonuniform broadening and rye fit the zero-order peak with two Lorentz lineshapes. The ratio of the integrated intensity of two peaks is approximately equal with the anal ratio of the top Ge layer deposited between the areas that are and are not occupied by islands. It proves the existence of vertical-aligned island columns from the viewpoint of macroscopic dimension. (C) 2001 Elsevier Science B.V. All rights reserved.

X-ray double-crystal characterization of the strain relaxation in GaAs/GaNxAs1-x/GaAs(001) sandwiched structures

An X-ray diffraction method, estimating the strain relaxation in an ultrathin layer, has been discussed by using kinematic and dynamical X-ray diffraction (XRD) theory. The characteristic parameter Delta Omega, used as the criterion of the strain relaxation in ultrathin layers, is deduced theoretically. It reveals that Delta Omega should be independent of the layer thickness in a coherently strained layer. By this method, we characterized our ultrathin GaNxAs1-x samples with N contents up to 5%. XRD measurements show that our GaNxAs1-x layers are coherently strained on GaAs even for such a large amount of N. Furthermore, a series of GaNxAs1-x samples with same N contents but different layer thicknesses were also characterized. It was found that the critical thickness (L-c) of GaNAs in the GaAs/GaNAs/GaAs structures determined by XRD measurement was 10 times smaller than the theoretical predictions based on the Matthews and Blakeslee model. This result was also confirmed by in situ observation of reflection high-energy electron diffraction (RHEED) and photoluminescence (PL) measurements. RHEED observation showed that the growth mode of GaNAs layer changed from 2D- to 3D-mode as the layer thickness exceeded L-c. PL measurements showed that the optical properties of GaNAs layers deteriorated rapidly as the layer thickness exceeded L-c. (C) 2000 Elsevier Science B.V. All rights reserved.

Investigation on quality of cubic GaN/GaAs(100) by double-crystal X-ray diffraction

Cubic GaN was grown on GaAs(100) by low pressure metal organic chemical vapor deposition (MOCVD). X-ray diffraction, scanning electron microscope (SEM) and photoluminescence (PL) spectra were performed to characterize the quality of the GaN film. The PL spectra of cubic GaN thin films being thicker than 1.5 mu m were reported. Triple-crystal diffraction to analyze orientation distributions and strain of the thin films was also demonstrated.

Investigation of periodicity fluctuations in strained (GaNAs)(1)(GaAs)(m) superlattices by the kinematical simulation of x-ray diffraction

Periodicity fluctuations of layer thickness and composition in a superlattice not only decrease the intensity, they also broaden the width of the satellite peaks in the x-ray diffraction pattern. In this letter, we develop a method that is dependent on the width of satellite peaks to assess periodicity fluctuations of a superlattice quickly. A linear relation of the magnitude of fluctuations, peak width and peak order has been derived from x-ray diffraction kinematical theory. By means of this method, periodicity fluctuations in strained (GaNAs)(1)(GaAs)(m) superlattices grown on GaAs substrates by molecular beam epitaxy have been studied. Distinct satellite peaks indicate that the superlattices are of high quality. The N composition of 0.25 and its fluctuation of 20% in a strained GaNxAs1-x monolayer are obtained from simulations of the measured diffraction pattern. The x-ray simulations and in situ observation results of reflection high-energy electron diffraction are in good agreement. (C) 1999 American Institute of Physics. [S0003-6951(99)00828-1].

Measurement of w-InN/h-BN Heterojunction Band Offsets by X-Ray Photoemission Spectroscopy

X-ray photoelectron spectroscopy has been used to measure the valence band offset (VBO) of the w-InN/h-BN heterojunction. We find that it is a type-II heterojunction with the VBO being -0.30 +/- A 0.09 eV and the corresponding conduction band offset (CBO) being 4.99 +/- A 0.09 eV. The accurate determination of VBO and CBO is important for designing the w-InN/h-BN-based electronic devices.

ESTIMATION OF THE STRAIN STATE OF GEXSI1-X/SI STRAINED-LAYER SUPERLATTICES BY DOUBLE-CRYSTAL X-RAY-DIFFRACTION

20-period strained-layer superlattices of nominal composition and width Ge0.2Si0.8 (5 nm)/Si(25 nm) and Ge0.5Si0.5 (5 nm)/Si(25 nm) were studied by double-crystal X-ray diffraction. The Ge content x was determined by computer simulation of the diffraction features from the superlattice. This method is shown to be independent of the relaxation of the superlattice. Alternatively, x can be obtained from the measured difference DELTAa/a in lattice spacing perpendicular to the growth plane. It is sensitive to the relaxation. Comparing the results obtained in these two different ways, information about the relaxation of the superlattices can be obtained.