Theoretical characterization of the adsorption configuration of pyrrole on Si(100)surface by x-ray spectroscopy

The possible configurations of pyrrole absorbed on a Si(100)surface have been investigated by x-ray photoelectron spectroscopy(XPS)and near-edge x-ray absorption fine structure(NEXAFS)spectra.The C-1s XPS and NEXAFS spectra of these adsorption configurations have been calculated by using the density functional theory(DFT)method and fullcore hole(FCH)approximation to investigate the relationship between the adsorption configurations and the spectra.The result shows that the XPS and NEXAFS spectra are structurally dependent on the configurations of pyrrole absorbed on the Si(100)surface.Compared with the XPS,the NEXAFS spectra are relatively sensitive to the adsorption configurations and can accurately identify them.The NEXAFS decomposition spectra produced by non-equivalent carbon atoms have also been calculated and show that the spectral features vary with the diverse types of carbon atoms and their structural environments.

Landscape of s-triazine molecule on Si(100) by a theoretical x-ray photoelectron spectroscopy and x-ray absorption near-edge structure spectra study

The chemisorbed structure for an aromatic molecule on a silicon surface plays an important part in promoting the development of organic semiconductor material science. The carbon K-shell x-ray photoelectron spectroscopy（XPS） and the x-ray absorption near-edge structure（XANES） spectra of the interfacial structure of an s-triazine molecule adsorbed on Si（100） surface have been performed by the first principles, and the landscape of the s-triazine molecule on Si（100） surface has been described in detail. Both the XPS and XANES spectra have shown their dependence on different structures for the pristine s-triazine molecule and its several possible adsorbed configurations. By comparison with the XPS spectra, the XANES spectra display the strongest structural dependency of all of the studied systems and thus could be well applied to identify the chemisorbed s-triazine derivatives. The exploration of spectral components originated from non-equivalent carbons in disparate local environments has also been implemented for both the XPS and XANES spectra of s-triazine adsorbed configurations.

Pressure-dependent band-bending in ZnO:A near-ambient-pressure X-ray photoelectron spectroscopy study

ZnO-based catalysts have been intensively studied because of their extraordinary performance in lower olefin synthesis,methanol synthesis and water-gas shift reactions.However,how ZnO catalyzes these reactions are still not well understood.Herein,we investigate the activations of CO_(2),O_(2)and CO on single crystalline ZnO polar surfaces at room temperature,through in-situ near-ambient-pressure X-ray photoelectron spectroscopy(NAP-XPS).It is revealed that O_(2)and CO_(2)can undergo chemisorption on ZnO polar surfaces at elevated pressures.On the ZnO(0001)surface,molecular CO_(2)(O_(2))can chemically interact with the top layer Zn atoms,leading to the formation of CO_(2)^(δ-)(O_(2)^(δ-))or partially dissociative atomic oxygen(O-)and hence the electron depletion layer in ZnO.Therefore,an apparent upward band-bending in ZnO(0001)is observed under the CO_(2)and O_(2)exposure.On the ZnO(0001)surface,the molecular chemisorbed CO_(2)(O_(2))mainly bond to the surface oxygen vacancies,which also results in an upward bandbending in ZnO(0001).In contrast,no band-bending is observed for both ZnO polar surfaces upon CO exposure.The electron-acceptor nature of the surface bounded molecules/atoms is responsible for the reversible binding energy shift of Zn 2 p_(3/2)and O 1 s in ZnO.Our findings can shed light on the fundamental understandings of CO_(2)and O_(2)activation on ZnO surfaces,especially the role of ZnO in heterogeneous catalytic reactions.

Geometric and Electronic Structures of Pyrazine Molecule Chemisorbed on Si(100) Surface by XPS and NEXAFS Spectroscopy

The geometric and electronic structures of several possible adsorption configurations of the pyrazine(C4H4N2)molecule covalently attached to Si(100)surface,which is of vital importance in fabricating functional nano-devices,have been investigated using X-ray spectroscopies.The Carbon K-shell(1s)X-ray photoelectron spectroscopy(XPS)and near-edge X-ray absorption fine structure(NEXAFS)spectroscopy of predicted adsorbed structures have been simulated by density functional theory with cluster model calculations.Both XPS and NEXAFS spectra demonstrate the structural dependence on different adsorption configurations.In contrast to the XPS spectra,it is found that the NEXAFS spectra exhibiting conspicuous dependence on the structures of all the studied pyrazine/Si(100)systems can be well utilized for structural identification.In addition,according to the classification of carbon atoms,the spectral components of carbon atoms in different chemical environments have been investigated in the NEXAFS spectra as well.

AFM and XPS Study on the Surface and Interface States of CuPc and SiO_2 Films

A CuPc/SiO2 sample is fabricated. Its morphology is characterized by atomic force microscopy, and the electron states are investigated by X-ray photoelectron spectroscopy. In order to investigate these spectra in detail, all of these spectra are normalized to the height of the most intense peak,and each component is fitted with a single Gaussian function. Analysis shows that the O element has great bearing on the electron states and that SiO2 layers produced by spurting technology are better than those produced by oxidation technology.

XPS study of surface absorbed oxygen of ABO_3 mixed oxides

Perovskite-type complex oxides ABO3 （A=Sr, La; B=Mn, Fe, Co） were prepared by citric acid method. The degradation of water-solubilized dyes was carried out using the mixed oxides as photocatalyst. The surface absorbed oxygen was analyzed using X-ray photoelectron spectroscopy （XPS）. The results indicated that there was a relationship between the photocatalytic activity and the content of the surface absorbed oxygen. The higher the content of the surface absorbed oxygen was, the better the performance of the photocatalyst.

Surface State of Carbon Fibers Modified by Electrochemical Oxidation

Surface of polyacrylonitrile (PAN)-based carbon fibers was modified by electrochemical oxidation. The modification effect on carbon fibers surface was explored using atomic force microscopy (AFM), X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD). Results showed that on the modified surface of carbon fibers, the carbon contents decreased by 9.7% and the oxygen and nitrogen contents increased by 53.8% and 7.5 times, respectively. The surface roughness and the hydroxyl and carbonyl contents also increased. The surface orientation index was reduced by 1.5% which decreased tensile strength of carbon fibers by 8.1%, and the microcrystalline dimension also decreased which increased the active sites of carbon fiber surface by 78%. The physical and chemical properties of carbon fibers surface were modified through the electrochemical oxidative method, which improved the cohesiveness between the fibers and resin matrix and increased the interlaminar shear strength (ILSS) of carbon fibers reinforced epoxy composite (CFRP) over 20%.

Properties of Surface Film on X70 Pipeline Steel in CO_3^(2-)-/HCO_3^- Environment

The electrochemical behavior of X70 pipeline steel in (0.5mol·L-1 Na2CO3+1 mol·L-1 NaHCO3) solution was studied by potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM) were used to analyze the composition and microstructure of the surface film. The results showed that there were two anodic peaks at -600 mV and -350 mV. The surface film formed at -600 mV mainly consisted of ferrous carbonates and ferrous hydroxycarbonates. It had a small reaction resistance. It was metastable and possessed poor protective property. Numerous pits and microcracks existed on the film, which could be the active paths for the initiation of stress corrosion cracking. The surface film formed at -350 mV, mainly consisted of ferric oxides. It has high reaction resistance and offered good protection for the substrate.

Surface Modification of Fluororubber Using Atmospheric Pressure Dielectric Barrier Discharge(DBD)

Fluoride rubber F2311 film, an alternating copolymer of CF2-CFC1 （CTFE） and CH2-CF2 （VF2） components, was treated by atmospheric pressure dielectric barrier discharge （DBD） in air. The surface structure, topography and surface chemistry of the treated F2311 films were characterized by contact angle measurement, atomic force microscopy （AFM）, and X-ray photoelectron spectroscopy （XPS）, respectively. The experimental results showed that a short time air plasma treatment led to morphological, wettability and chemical changes in the F2311 films. The surface hydrophilicity increased greatly after the plasma treatment, the static water contact angle decreased from 98.6° to 32°, and oxygen containing groups （C=O, O-C=O, etc. ） were introduced. Atomic force microscopy revealed that plasma produced by DBD etched F2311 films obviously. The roughness of the samples increased remarkably with the formation of peaks and valleys on the treated surfaces. The increased surface wettability may be correlated with both the introduction of hydrophilic groups due to air plasma oxidation of the surface and the change in surface morphology etched by DBD.

Surface properties of Al-doped ZnO thin film before and after CF_4/Ar plasma etching

Al-doped ZnO(AZO) is considered as an alternative to transparent conductive oxide materials.Patterning and achieving a stable surface are important challenges in the development and optimization of dry etching processes, which must be overcome for the application of AZO in various devices. Therefore, in this study, the etch rate and surface properties of an AZO thin film after plasma etching using the adaptive coupled plasma system were investigated. The fastest etch rate was achieved with a CF_(4)/Ar ratio of 50:50 sccm. Regardless of the ratio of CF_(4) to Ar,the transmittance of the film in the visible region exceeded 80%. X-ray photoelectron spectroscopy analysis of the AZO thin film confirmed that metal-F bonding persists on the surface after plasma etching. It was also shown that F eliminates O vacancies. Consequently, the work function and bandgap energy increased as the ratio of CF-4 increased. This study not only provides information on the effect of plasma on AZO thin film, but identifies the cause of changes in the device characteristics during device fabrication.

Surface composition and electrochemical behavior of LiNi_(1/3)Co_(1/3)Mn_(1/3)O_2 cathode material with copper additive

LiNi_(1/3)Co_(1/3)Mn_(1/3)O_2(NCM) cathode material containing copper was prepared by co-precipitation method.The material was characterized by X-ray photoelectron spectroscopy(XPS) and galvanostatic cycling.XPS data indicate that surface compositions of the samples containing copper are different from the bare NCM.Copper on surface of particles was enriched,while nickel and lithium content was reduced.The electrochemical performance of NCM was affected by the change of surface compositions.Cycling performance charged to the cutoff voltage of 4.6 V was improved by introducing copper into the material.The effects of copper content on electrochemical behaviors of NCM at 4.5 V were discussed.

COORDINATION POLYMERIZATION OF BENZOTRIAZOLE ON THE SURFACE OF METALLIC COPPER

The coordination polymerization of benzotriazole with metallic copper has been investigated by infrared and X-ray photoelectron spectroscopies. We found that benzotriazole could react with copper (0) under mild conditions to form bis (benzotriazolato) copper (Ⅱ) and benzotriazolato copper (Ⅰ)which covered the surface of copper metal in the shape of polymeric materials. Since benzotriazole is of great interest as a ligand in that its presence in many biological system with metal ions, and is considered as a corrosion inhibitor, this work will be in favour of the study of protective corrosion.

Corrosion Resistivity of Albronze Treated by Surface Gas-phase RE Diffused Permeation

The effects of chemical gas-phase RE diffused permeation on the corrosion resistivity of albronze alloys were studied by X-ray photoelectron spectroscopy, ion probe exfoliation corrosion analysis, and scanning electron microscopy, etc. The results show that small quantity of cerium has permeated and diffused into the surface of this alloy. The potential-time curves, alternating current impedance tests and weight loss tests proved that cerium permeation can improve the corrosion resistivity of the albronze surface.

Surface oxidation of transition metal sulfide and phosphide nanomaterials

Many transition metal sulfides and phosphides are susceptible to surface oxidation under ambient conditions.The formed surface oxidation layer,which is likely to further restructure under reaction conditions,alters the chemical properties of the pristine material but has not been well studied.In this work,we for the first time use X-ray photoelectron spectroscopy to quantify the natural surface oxidation of transition metal phosphide and sulfide nanoparticles and employ a simplified Deal-Grove model to analyze the kinetics.We show that CoS2 oxidizes faster than CoS whereas CoP_(2) is more difficult to oxidize compared to CoP,and there exists an inverse correlation between the surface oxidation rate and the Co-S/P distance in the pristine structure.More inclusive investigation unveils different types of surface oxidation behavior:CoS,NiS and FeS are limited by their reactivity with oxygen;CoS2 is the most reactive and its oxidation is governed by oxygen diffusion;CoP_(2) is influenced by both reactivity and diffusion;CoP,Ni_(2)P,Cu_(3)P and MoP exhibit high initial oxidation degrees and the kinetics are not well-defined;MoS2 is largely stable against oxidation.

Photoconductivity and surface chemical analysis of ZnO thin films deposited by solution-processing techniques for nano and microstructure fabrication

The fabrication of zinc oxide(ZnO) from inexpensive solution-processing techniques,namely,electrochemical deposition and electrospinning were explored on various conducting and mesoporous semiconducting surfaces.Optimised conditions were derived for template- and self-assisted nano/micro structures and composites. ZnO thin films were annealed at a fixed temperature under ambient conditions and characterised using physical and optical techniques.The photocurrent response in the UV region shows a fast rise and double decay behaviour with a fast component followed by a slow oscillatory decay.Photocurrent results were correlated with surface chemical analysis from X-ray photoelectron spectroscopy.Various characterisation details reveal the importance of fabrication parameter optimisation for useful low-cost optoelectronic applications.

Mechanistic Details of Surface Reactions in Atomic Layer Deposition (ALD) Processes

1 Results The reaction mechanisms of the atomic layer deposition (ALD) processes used for thin-film growth have been characterized by a combination of surface sensitive techniques. Our early studies focused on the deposition of TiN films from TiCl4 and ammonia,starting with the independent characterization of each of the two half steps comprising the ALD process. It was found that exposure of the substrate to TiCl4 leads to the initial deposition of titanium in the +3 oxidation state; only at a later st...

COORDINATION POLYMERIZATION OF IMIDAZOLE ON THE SURFACE OF METALLIC SILVER STUDIED BY THE USE OF SERS IR AND XPS

Imidazole (IMH hereafter) is of considerable interest as a ligand in that its presence in many biological systems provides a potential binding site for metal ions. But no report are known concerning the direct reaction on imidazole with metallic silver. The development of SERS and R-A IR enables the determination of

Studies on Surface Modification of Metals by Ion Beam Mixing Implanting With Plasma Source Ion Implantation

Ion implantation, as currently practiced, has been shown to be quite effective in production of semiconductor and integrated circuit as well as surface modification of metal. But it is a line-of-sight process and if the target is non-planar, target manipulation, such as translation or rotation, is required to implant all sides of the target. Even with sophisticated target manipulation system, the performance of beam-line implantor is still limited by the retained dose problem,, i.e. the maximum dose retained by the target is governed by the angle of incidence of the beam. In order to achieve reasonable dose uniformity on targets with curved surfaces, target masking may be employed to restrict the ion beam angle of incidence. Even though the target has sufficient symmetry to accommodate masking, the masking degrades the system performance, and furthermore, sputtering of the masking contaminates the target.

XPS characterization and corrosion resistance of cerium-treated magnesium coatings

Cerium conversion treatment was applied on magnesium coatings in a solution containing CeC13. The composition ot the cenum conversion layer on magnesium was investigated using X-ray photoelectron spectroscopy （XPS）, It was revealed that the composition predominately consisted of a three-valent state cerium compound with a relative abundance around 90%. Some of Ce^3＋ was oxidized to Ce^4＋. Electrochemical impedance spectroscopy results revealed that the total impedance of cerium-treated samples increased for a short immersion time in NaC1 solution before coating deteriorating. This deterioration was due to the coating porosity increasing and the breakdown of the conversion layer

EFFECT OF CERIUM ION IMPLANTATION ON THE AQUEOUS CORROSION BEHAVIOR OF ZIRCONIUM

In order to study the influence of cerium ion implantation on the aqueous corrosion behavior of zirconium, specimens were implanted by cerium ions with a dosage range from 1×1016 to 1×1017 ions/cm2 at about 150℃, using MEVVA source at an acceler ative voltage of 40kV. The valence of the surface layer was analyzed by X-ray photo- electron spectroscopy (XPS); Three-sweep potentiodynamic polarization measurement was employed to value the aqueous corrosion resistance of zirconium in a 0.5mol/L H2SO4 solution. It was found that a remarkable decline in the aqueous corrosion behavior of zirconium implanted with cerium ions compared with that of the as-received zirconium. Finally, the mechanism of the corrosion resistance decline of the cerium-implanted zirconium is discussed.