bluuebunny/crossref_metadata_2025_split huggingface dataset:
Completing the audit loop: a new objective and standardized method
Authors: Kulkarni R. , Sudheer K. , Worrell J. , Stranks G.J. 
Published: January 2005

AbstractClinical audit has been accepted in the UK as an ideal method of monitoring clinical effectiveness. However, clinical topics audited need to be revisited to assess the continuing standard of care. An objective evaluation of the outcome of an audit is needed so that the re‐audit can be scheduled more effectively. The authors propose a scoring system for standardization of the process of completing the audit loop. This method would provide clear guidelines to schedule re‐audits and allow effective use of limited time and resources. It would also greatly facilitate communication between observers' auditors. Copyright © 2001 John Wiley & Sons, Ltd.
Use of structural alerts to develop rules for identifying chemical substances with skin irritation or skin corrosion potential
Authors: Hulzebos Etje , Walker John D. , Gerner Ingrid , Schlegel Kerstin 
Published: January 2005

AbstractIn this paper structural alerts for acute skin lesions were categorized as irritation or corrosion or a combination of corrosion/irritation alerts. Categorizing the alerts according to their mechanisms of skin irritation and corrosion and connecting them with physicochemical property limits characterizing their domain of applicability provides strategies to save test animals and costs. These alerts can be used for positive classification of chemicals causing skin irritation or skin corrosion according to EU and OECD guidelines. This paper is the third in the series of four papers describing practical, user‐friendly and mechanism‐based approaches for predicting when chemicals are likely to irritate or corrode the skin. In the first paper the mechanisms of skin irritation and corrosion were described. In the second paper the physicochemical property limit values for chemicals not causing skin irritation and corrosion were given. In the third paper, described here, structural alerts associated with chemicals causing skin irritation and corrosion were identified and characterized. In the fourth paper, the Skin Irritation Corrosion Rules Estimation Tool (SICRET) was described that allows users to classify chemicals as either not causing skin irritation and corrosion based on physicochemical property limit values or irritating or corrosive to the skin based on structural alerts.
The Skin Irritation Corrosion Rules Estimation Tool (SICRET)
Authors: Walker John D. , Gerner Ingrid , Hulzebos Etje , Schlegel Kerstin 
Published: January 2005

AbstractThis paper describes the Skin Irritation Corrosion Rules Estimation Tool (SICRET) that was developed to allow others to estimate whether their chemicals are likely to cause skin irritation or skin corrosion. SICRET uses physicochemical property limits to identify chemicals with no skin corrosion or skin irritation potential. If a chemical's physicochemical properties do not meet the prescribed limits to identify chemicals with no skin corrosion or skin irritation potential, then the chemical's structural alerts are used to identify chemicals with skin corrosion or skin irritation potential. If a chemical does not contain structural alerts that indicate it has skin corrosion or skin irritation potential, then in vitro skin corrosion or skin irritation testing is conducted. If the in vitro skin corrosion or skin irritation testing is positive, then the data are included in feedback loops for development of new structural alerts to identify chemicals with skin corrosion or skin irritation potential. If in vitro testing for skin corrosion or skin irritation is negative then the data are included in feedback loops for development of new physicochemical property limits to identify chemicals with no skin corrosion or skin irritation potential. The use of in‐vitro tests was proposed as a safety net to identify either new structural alerts for chemicals with skin corrosion or skin irritation potential or new physicochemical property limits for chemicals with no skin corrosion or skin irritation potential. In summary, SICRET is a “tiered approach” that uses physicochemical property limits, structural alerts and in‐vitro tests to classify chemicals that cause skin irritation or skin corrosion without further animal testing.
QM/MM modeling of the structures and properties of the β‐diketonate–based lanthanide complexes
Authors: Nemukhin A. V. , Rogachev A. Yu. , Konyukhov S. V. , Bochenkova A. V. , Granovsky A. A. 
Published: January 2005

AbstractThe structure and properties of the lanthanum and lutetium β‐diketonates and mixed Ln(dik)3 ligand complexes with o‐phenantroline, Ln(dik)3Phen, are modeled by using the quantum mechanical/molecular mechanical (QM/MM) technique with the universal force fields (UFF) in the MM part. The set of parameters for UFF was adjusted to obtain the adequate modeling of the structures. The LnO and Ln(dik)3Phen bond energies were estimated by using the single‐point calculations with Becke's three‐parameter functional with Perdew–Wang correlational functional density functional theory. It is shown that the LnO and Ln(dik)3Phen bond energies are decreasing in the series from nonbulky β‐diketonate ligands to their branched analogs. The introduction of the fluorinated substituents leads to substantial increase in bond energy. The natural bond orbital analysis was used for characterization of electronic structure of the complexes. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
X‐ray photoelectron studies of spin‐state changes in 3d metal systems
Authors: Shabanova I. N. , Keller N. V. 
Published: January 2005

AbstractWe have used x‐ray photoelectron spectroscopy (XPS) to study the electronic structure of Invar alloys based on transition metals with different numbers of d‐electrons and different types of magnetic order: the ferromagnetic Invar Fe65Ni35 and the antiferromagnetic invar Fe50Mn50. The XPS spectra of both the core levels and the valence bands of these alloys were obtained with an x‐ray electron magnetic spectrometer. The values of the exchange integrals of intershell interactions are derived from the parameters of the XPS spectra. Unusual aspects of the electronic structure of Invar alloys were found. Copyright © 2001 John Wiley & Sons, Ltd.
Summary of ISO/TC 201 Standard: VII ISO 15472 : 2001—surface chemical analysis—x‐ray photoelectron spectrometers—calibration of energy scales
Authors: Seah M. P. 
Published: January 2005

AbstractThis international standard specifies a method for calibrating the binding energy scales of x‐ray photoelectron spectrometers, for general analytical purposes, using unmonochromated Al or Mg x‐rays or monochromated Al x‐rays. It is only applicable to instruments that have an ion gun for sputter cleaning. This international standard further specifies a method to establish a calibration schedule, to test for the binding energy scale linearity at one intermediate energy, to confirm the uncertainty of the scale calibration at one low and one high binding energy value, to correct for small drifts of that scale and to define the expanded uncertainty of the calibration of the binding energy scale for a confidence level of 95%. This uncertainty includes contributions for behaviour observed in inter‐laboratory studies but does not cover all of the defects that could occur. This international standard is not applicable to instruments with binding energy scale errors that are significantly non‐linear with energy, to instruments operated in the constant retardation ratio mode at retardation ratios of <10, to instruments with a spectrometer resolution worse than 1.5 eV or to instruments requiring tolerance limits of ±0.03 eV or less. This international standard does not provide a full calibration check, which would confirm the energy measured at each addressable point on the energy scale and would have to be performed in accordance with the manufacturer's recommended procedures. © Crown Copyright 2001. Published by John Wiley & Sons, Ltd.
Solvent effects on polymer surface structure
Authors: Chen Jiaxing , Zhuang Hengzhong , Zhao Jin , Gardella Joseph A. 
Published: January 2005

AbstractThe surface modification of polymeric materials has been of great research interest in the last few years because of its importance in applications such as biomaterials and coatings. The bulk composition of polymeric materials often cannot provide the desired surface properties in these applications. For example, low‐surface‐energy materials can be obtained via the process of surface segregation. The properties of the solvents used in these processes are critical for surface formation in these polymers. Solvent properties such as polarity, volatility and specific interaction properties with the polymer material are important factors in the process of surface formation. The present paper reviews recent studies of solvent effects no surface segregation in multicomponent polymer systems. Copolymers, polymer blend and multicomponent polymer solution systems are discussed. Copyright © 2001 John Wiley & Sons, Ltd.
Static time‐of‐flight secondary ion mass spectrometry and x‐ray photoelectron spectroscopy characterization of adsorbed albumin and fibronectin films
Authors: Tidwell Caren D. , Castner David G. , Golledge Stephen L. , Ratner Buddy D. , Meyer Klaus , Hagenhoff Brigit , Benninghoven Alfred 
Published: January 2005

AbstractStatic time‐of‐flight secondary ion mass spectrometry (ToF‐SIMS), monochromatized x‐ray photoelectron spectroscopy (XPS) and 125I radiolabeling have been used to characterize albumin films adsorbed onto titanium, gold, polytetrafluoroethylene and r.f. glow discharge‐deposited tetrafluoroethylene (TFE) substrates. A comparison between albumin and fibronectin films also was made. The intensities of characteristic amino acid mass fragments (immonium ions) detected in the static ToF‐SIMS experiments depended on the protein type, the substrate type and the adsorption conditions, demonstrating the sensitivity of static ToF‐SIMS for probing the structure of adsorbed protein films. Based on the results from albumin and fibronectin, static ToF‐SIMS can provide information about the identity of adsorbed proteins and their conformation, orientation, denaturation, etc. X‐ray photoelectron spectroscopy can distinguish pure protein films, but the higher molecular specificity of static ToF‐SIMS is more useful than XPS for examining complex protein films. The 125I radiolabeling experiments and the XPS atomic percentage of nitrogen were used to quantify the amount of adsorbed protein. Copyright © 2001 John Wiley & Sons, Ltd.
Nanoscale characterization of interfacial reactions in SrRuO3 thin film on Si substrate
Authors: Oh Sang Ho , Park Chan‐Gyung 
Published: January 2005

AbstractInterfacial reactions between SrRuO3 films and Si substrate were investigated by using field‐emission transmission electron microscopy (FE‐TEM). The compositional and structural variations across the interface were analysed using energy‐dispersive x‐ray spectroscopy (EDS) and diffraction methods with an electron probe of 0.5 nm diameter. According to the morphology and composition analysed, the reaction layers between Si and SrRuO3 (from the substrate side) were identified as follows: Sr–Si–O layer; amorphous SiO2 layer; Sr–Si–O layer; and nanometre‐sized Ru‐rich grains containing Si and O. The reaction layers and their characteristics could be explained by considering the chemical reactivity of the binary constituent oxides of SrRuO3 (i.e. SrO and RuO2) with Si substrate: i.e. SrO can be stable in contact with Si because the Sr–Si–O ternary system has a stable tie‐line between SrO and Si, but RuO2 cannot be stable with Si because the Ru–Si–O ternary system has a stable tie‐line not between RuO2 and Si but between Ru and SiO2. The reduction of SrRuO3 to elemental Ru by Si is believed to be the most favourable candidate for the reaction leading to the unstable contact of SrRuO3 on Si. Copyright © 2001 John Wiley & Sons, Ltd.
Quantitative surface characterization of poly(styrene)/poly(4‐vinyl phenol) random and block copolymers by ToF‐SIMS and XPS
Authors: Liu Shiyong , Weng Lu‐Tao , Chan Chi‐Ming , Li Lin , Ho Nick K. , Jiang Ming 
Published: January 2005

AbstractA series of spin‐cast films of poly(styrene‐co‐4‐vinyl phenol) (STVPh) random copolymers and polystyrene‐b‐poly(4‐vinyl phenol) (PS‐b‐PVPh), which have the same building units but different chain architecture, were analysed by x‐ray photoelectron spectroscopy (XPS) and time‐of‐flight secondary ion mass spectrometry (ToF‐SIMS). The XPS results show that there was no surface segregation of any component for the STVPh random copolymers. The calibration curves for ToF‐SIMS intensity as a function of the VPh content were obtained for the STVPh random copolymers. These calibration curves were used to determine the surface chemical composition of the block copolymers. The ToF‐SIMS results agreed well with the angle‐dependent XPS results. Time‐of‐flight SIMS also was shown to be able to distinguish PS‐b‐PVPh from the STVPh random copolymers by the absence of the peaks corresponding to the St–VPh or St–St–VPh sequence structures. Copyright © 2001 John Wiley & Sons, Ltd.
Grazing‐incidence x‐ray photoemission spectroscopy and the accuracy of thickness measurements of CMOS gate dielectrics
Authors: Jach Terrence , Landree Eric 
Published: January 2005

AbstractGrazing‐incidence x‐ray photoelectron spectroscopy (GIXPS) is a method that offers promise as a non‐destructive technique to measure the thickness and chemical state of ultrathin gate dielectric films. This method utilizes the non‐linear dependence of the photoelectron yield on the radiation incidence angle to characterize a given layer structure. The accuracy of the results also depends on the input parameters, such as photoemission cross‐sections, indices of refraction and electron attenuation lengths within the incident x‐ray energy range of application (1–2 keV). Uncertainties in these parameters have consequences not only for GIXPS but also for other techniques that rely on them for materials analysis. We present a study of the impact of uncertainty in the photoionization cross‐sections and atomic scattering factors on the GIXPS measurement of film thickness and density. A test of the accuracy of the index of refraction is demonstrated by measurements of a native oxide layer on Si at incident energies below and above the Si K edge. We also discuss the effects of surface and interface roughness. Published in 2001 by John Wiley & Sons, Ltd.
Study of semiconductor surfaces and interfaces using electromodulation
Authors: Pollak Fred H. 
Published: January 2005

AbstractThe modulation spectroscopy technique of electromodulation (EM) is a major tool for the study and characterization of a number of semiconductor surfaces/interfaces and also for the evaluation of process‐induced damage at surfaces. The most useful forms of EM are photoreflectance (PR) and contactless electroreflectance (CER) because they are sensitive to surface/interface electric fields and often yield the sharpest structure (third‐derivative lineshape of the unmodulated spectrum in the case of bulk/thin‐film material). For sufficiently high electric fields the PR/CER spectra may exhibit Franz–Keldysh oscillations, which are a direct measure of the relevant electric field. Furthermore, PR and CER require no special mounting of the sample and hence can be employed in situ (PR) or non‐destructively on wafer‐sized material. This article will discuss some recent applications of PR/CER for the investigation of a number of surfaces/interfaces, such as: process‐induced effects on the surface of Si; Fermi‐level pinning on a number of III–V materials, including low‐temperature‐grown GaAs (with excess As) and wurtzite GaN; Schottky barrier formation; process‐induced damage (sputtering, reactive ion etching, chemically assisted ion beam etching) on III–V materials; homojunctions (GaAs/GaAs); heterojunctions (GaAlAs/GaAs, ZnSe/GaAs, CdTe/GaAs, AlInAs/InP, InGaAs/InP, InGaAs/InAlAs and wurtzite InGaN/GaN); and device structures such as heterojunction bipolar transistors and pseudomorphic high‐electron‐mobility transistors. A number of these studies have been performed in situ with an ultrahigh vacuum environment. Copyright © 2001 John Wiley & Sons, Ltd.
Optical second harmonic spectroscopy of semiconductor surfaces: advances in microscopic understanding
Authors: Downer M. C. , Mendoza B. S. , Gavrilenko V. I. 
Published: January 2005

AbstractEven‐order non‐linear optical spectroscopy has emerged as an unusually sensitive technique for non‐invasive analysis of surfaces and buried interfaces of centrosymmetric materials. The forefront challenges are: to develop reliable microscopic computational methods for calculating and interpreting measured surface non‐linear spectra; to relate non‐linear surface spectra quantitatively to linear optical surface probes such as reflectance‐difference spectroscopy (RDS); and to develop convenient methods for acquiring non‐linear optical spectra over bandwidths (several electron‐volts) that encompass multiple electronic surface resonances. We review recent advances in both calculation and measurement of non‐linear spectra, with emphasis on reconstructed and adsorbate‐covered silicon surfaces in epitaxial growth environments. Copyright © 2001 John Wiley & Sons, Ltd.
Self‐recovery function of p(1×1)‐Sc‐O/W(100) system used as Schottky emitter
Authors: Iida S. , Nagatomi T. , Takai Y. 
Published: January 2005

AbstractThe effects of heating temperature for the preparation of an Sc‐O/W(100) surface were investigated. Surface properties of the Sc‐O/W(100) surface prepared by heating at ∼1600 and ∼1700 K were significantly different from those prepared at ∼1500 K, which is the operating temperature of the Sc‐O/W(100) emitter. By heating at ∼1700 K the p(1×1) structure formed by Sc–O complexes was confirmed, whereas the p(2×1)‐p(1×2) double‐domain structure was obtained by heating at ∼1500 K. The surface properties prepared by heating at ∼1700 K were found to be very stable, and the surface has a self‐recovery function against residual gas ion sputtering at the operating temperature of the emitter. The present results strongly suggested that pretreatment of the Sc‐O/W(100) emitter by heating at ∼1700 K and device operation at ∼1500 K result in high reproducibility of the superior electron emission property of the Sc‐O/W(100) emitter. Copyright © 2005 John Wiley & Sons, Ltd.
Surface reconstructions in two and three dimensions: In on Si(111)
Authors: Pavlovska A. , Bauer E. 
Published: January 2005

AbstractThe surface reconstructions of indium (In) grown on Si(111) at coverages above one monolayer (ML) were studied by low‐energy electron microscopy. Two‐dimensional well‐ordered In layers were prepared by deposition at room temperature on the Si(111)‐(√3 × √3)‐R30° ‐In surface because room temperature growth of indium on clean Si(111)‐(7 × 7) substrate is disordered. Three new surface reconstructions were observed when the thickness of the In layer increases from 1 to 2 ML: (2 × 1); (1.5√3 × 1.5√3)‐R30° and a mixture of (√7 × √3) and ‘(1 × 1)‐R30°’. On the double layer In grows at room temperature epitaxially in the form of three‐dimensional crystals with predominant (100) orientation. The In(100) surface on top of these three‐dimensional crystals is reconstructed in the same manner as found in an earlier low‐energy electron diffraction study of the (100) surface of bulk In crystal. The preferred (100) orientation can be explained very well by the fact that the (√7 × √3) phase of the double layer has a centered square unit mesh that has a very small misfit with the centered unit mesh of the reconstructed In(100) surface. With increasing temperature the In(100) surface of the three‐dimensional microcrystals deconstructs at ∼120 °C. At the same temperature the (√7 × √3) structure of the two‐dimensional In layer undergoes a reversible transition to a (1 × 1) pattern that is attributed to disordering of the In double layer. At low temperatures a third monolayer of In with a packing density of a slightly compressed In(111) plane grows on the double layer. Copyright © 2005 John Wiley & Sons, Ltd.
Local structure change of Rh on alumina after treatments in high‐temperature oxidizing and reducing environments
Authors: Dohmae K. , Nonaka T. , Seno Y. 
Published: January 2005

AbstractThe effects of high‐temperature oxidization and reduction on the local structures of Rh in Rh/Al2O3 catalysts were investigated. After oxidization at 1200 °C, XPS measurements indicated that the Rh was in a highly oxidized state. Extended x‐ray absorption fine structure (EXAFS) analysis for the highly oxidized Rh showed a shorter distance between the Rh atom and the next cation than that in Rh2O3. The shortened distance agrees with the Rh substitution model, in which Rh substituted for the inner Al site of the α‐Al2O3 lattice. Stepwise reductions with XPS measurements after oxidization at 1200 °C revealed that the Rh that diffused into γ‐Al2O3 was more resistant to reduction than that diffused into α‐Al2O3. The Rh aged at 600 °C was oxidized but had no specific local structure. Copyright © 2005 John Wiley & Sons, Ltd.
Analysis of phonons in graphene sheets by means of HREELS measurement and ab initio calculation
Authors: Yanagisawa H. , Tanaka T. , Ishida Y. , Matsue M. , Rokuta E. , Otani S. , Oshima C. 
Published: January 2005

AbstractWe have grown epitaxial thin sheets of graphene on BC3/NbB2(0001) and measured phonon dispersion curves of the graphene sheets by means of high‐resolution electron energy‐loss spectroscopy (HREELS). The phonon dispersion curves have been calculated on the basis of ab initio calculations. The observed curves were in good agreement with theoretical curves. The quality of crystallinity of the graphene layers was high compared with the bulk graphite crystals. In this paper, we demonstrate that the combination of HREELS measurement and ab initio calculations is extremely effective for investigation of honeycomb‐structured materials. Copyright © 2005 John Wiley & Sons, Ltd.
Thin Co films on Cu(111) studied by electron capture spectroscopy
Authors: Schleberger Marika , Manske Jörg , Dirska Michael 
Published: January 2005

AbstractWe have studied thin films of Co on Cu(111) single crystals with electron capture spectroscopy (ECS). The magnetism from the cobalt layer can be detected clearly in remanence and as a function of the outer magnetic field. The measured circular polarization of the emitted light is related directly to the structural and magnetic changes of the system, depending on the cobalt layer thickness. We find the set‐in of in‐plane magnetization at ∼2 monolayers of cobalt and the saturation of our signal at a film thickness of 7–8 monolayers. At coverages above 3–4 monolayers the increasing growth of hcp cobalt domains at the expense of fcc cobalt domains gives rise to a linearly increasing ECS signal up to 7.5 monolayers. We attribute this to the fact that the fcc cobalt domains are covered with copper, whereas the hcp cobalt domains expose cobalt in the upper layer. Monte‐Carlo simulations of our ion scattering experiments show that great experimental care has to be taken in order to avoid excessive sputtering damage to the sample. By using moderate primary ion energies and small angles of incidence, thin films can be investigated with ECS in the grazing incidence geometry without changing the film structure. Copyright © 2005 John Wiley & Sons, Ltd.
Application of metal cluster complex ion beam for low damage sputtering
Authors: Fujimoto Toshiyuki , Mizota Takeshi , Nonaka Hidehiko , Kurokawa Akira , Ichimura Shingo 
Published: January 2005

AbstractMetal cluster complexes, including the colloidal metal cluster, were applied to establish the low damage sputtering method. Electro‐spray‐like ionization using an ink‐jet nozzle has the potential to produce a cluster ion beam. A colloidal Au cluster of size 5 nm made a large crater‐like hole at the carbon sheet. Copyright © 2005 John Wiley & Sons, Ltd.