Structural and dynamical properties of Ru(0 0 0 1) surface

I performed density functional theory (DFT) calculations combined with MD simulations to study the structural relaxation of Ru(0001) surface. The surface relaxation of the topmost layer is found to be about ?4% at absolute zero temperature. Using MD simulations in the temperatures range of 50 K and 900 K, the effect is found to be minor on the surface relaxation as compared to Pd (1 1 1) clean surface. The effect of surface vibration is also investigated using a LEED code and shows no effect of the vibrational level on the IV curves, which rules out any disagreement between proper theory and LEED results of well prepared surfaces.     

Theoretical and experimental studies of the structure and dynamics of the CaF2(1 1 1) surface

The structure and dynamics of the CaF₂(1 1 1) surface were investigated by means of low-energy electron diffraction (LEED) and molecular dynamics (MD) simulations at 300 K. LEED beam intensities were recorded as a function of electron energy and were analyzed with the tensor LEED approach. Positions as well as mean square amplitudes of the ions in the first layers were fitted to the experimental I(E) curves. According to both LEED and MD, the CaF₂(1 1 1) surface structure is similar to the bulk-terminated structure with only small relaxation of the outermost ions. Moreover, both methods show an enhancement of vibrational amplitudes in the outermost F-Ca-F triple layer.     

Multilayer relaxation of the Mg(0001) surface

We have Investigated the interplanar relaxation of the clean (0001)-(1 × 1) surface of magnesium at 100 K using a dynamical LEED I-V analysis. In contrast to almost all other metal surfaces, an expansion has been observed for the first interlayer spacing of this clean surface. Using an extended database, the results indicate that the first three interlayer spacings are relaxed from the bulk value by Δd₁₂ = +1.9 ± 0.3%, Δd₂₃ = +0.8 ± 0.4%, and Δd₃₄ = −0.4 ± 0.5%. A comparison of this observed multi relaxation with experimental and theoretical results for similar free-electron closepacked metal surfaces, e.g. Al(111), suggests that a surface expansion is a normal property of high electron density simple metals.     

LEED rotation diagrams for Al

We present a comparison between the experimental and theoretical LEED intensities for the (001) surface of Al. The intensity curves were calculated for constant energy and the angle θ as a function of the azimuthai angle ? (“rotation diagrams”) using the band structure-matching approach. The band structure was obtained using an OPW-based Pseudopotential with one adjustable parameter (the core shift). The experimental curves were obtained with a new goniometer which allows an angular resolution of 0.1°. The experimental and calculated (elastic and inelastic) spectra are compared and discussed.     

Magnetic relaxation in superconductors with varying creep behavior

The relaxation of an electromagnetic field inside low-and high-temperature superconductors in the case when the magnetic flux occupies the cross section incompletely is studied theoretically in the self-similar approximation. On the macroscopic level, creep is described by phenomenological equations for exponential and power I-V characteristics. A relation between the nonlinearity of the I-V curves and the magnetic relaxation process is found. The range of low electric fields is shown to be of considerable importance for the relaxation in high-temperature superconductors. In this range, the equations for exponential and power I-V curves may differ substantially from those at high fields. Complete analytical solutions are contrasted with a numerical solution to the problem.     

Lattice relaxation at alkali metal surfaces

The surface relaxation of the first interlayer spacing for both the (110) and (100) faces of alkali metals has been calculated selfconsistently using the density functional formalism and a new density matrix method which obviates the use of wavefunctions. For the (110) surfaces of all alkali metals we find no or only very small relaxation. The (100) surfaces show bigger relaxation effects and these vary from 3.5% inward for Li to 1% outward for Cs. These findings are consistent with general trends found in LEED or Ion scattering studies. Force constants for the movement of the last atomic layer are also determined.     

Low-energy electron diffraction structure determination of an ultrathin CoO film on Ag(0 0 1)

The atomic structure of a four layer thick film of CoO on a Ag(0 0 1) substrate has been determined by comparing experimental low-energy electron diffraction (LEED) I(V) curves with multiple scattering calculations. The CoO film has been prepared using reactive evaporation of Co in an oxygen atmosphere leading to almost layer-by-layer growth. Contrary to the surface of CoO crystals an outward relaxation of the two outermost CoO layers as well as rumpling in the top layer has been found. The supposed driving force of this relaxation is the in-plane compressive stress, which results from the pseudomorphic growth of the CoO film on the Ag(0 0 1) substrate and the lattice mismatch of the two materials.     

Low temperature sublimation processes from clean cleaved polar surfaces of zinc oxide crystals during first heating

Sublimation of the polar surfaces of ZnO has been studied in ultrahigh vacuum with a quadrupole mass spectrometer and measurements of the emitted ion current. During the first heating cycle the onset of vaporization is detected aready at 380 °C. About one monolayer comes off below the region of reproducible sublimation rates (about 600–900 °C). From the exponential increase in the high temperature range an activation energy is derived: 85 kcal/mole for the Zn surface and 71 kcal/mole for the O surface. Besides Zn and O atoms also Zn and O molecules are observed during the first heating cycle but only from the Zn surface. Complementary results are given for studies of surface conductivity. No superstructure has been found by LEED, even after various annealing treatments. However, step arrays with a height of one unit of the c axis (two double layers of atoms) are found on both types of polar surfaces. With increasing temperature of pretreatment the order of steps varies and the LEED contrast passes through a maximum.     

Segregation of tin on (111) and (100) surfaces of copper

Surface segregation of Sn in Cu is measured at (111) and (100) surfaces by means of AES and LEED. In the case of at temperature measurements and no cosegregation of impurities occurring, equilibrium segregation is accomplished for Sn bulk concentrations between 40 and 4300 at ppm and temperatures of 800 to 1230 K. The maximum segregation level of Sn corresponds to a (√3 × √3)R30° structure for the (111) surface and a p(2 × 2) structure for the (100) surface. For theoretical analysis, the Langmuir-McLean equation has to be modified. No difference in segregation enthalpies for both surface orientations is found within the experimental error. The mean segregation enthalpy is determined to ΔH = ?(53 ± 5) kJ/g-atom.     

A surface analysis of CuAu alloy by leed and Auger electron spectroscopy

Surface structures and compositions of the CuAu alloys have been investigated, which were prepared by depositing gold on (110) and (111) surfaces of copper and by subsequent heating. By this method the structure of alloy surfaces corresponding to different compositions can be observed by LEED. A series of the LEED patterns, streak, (1 × 2), (1 × 1)I, complex, c(3 × 1), (1 × 1)II, (2 × 2) and (1 × 1) have been observed on the (110) surface with decreasing gold composition. On the (111) surface (1 × 1) pattern, weak (2/√3 × 2/√3)R30° and (2 × 2) patterns are observed. The mean surface composition is determined by analysing the data of Auger electron spectroscopy. Most surface periodicities observed are different from those expected if one passes a mathematical plane through the crystal (unreconstructed surface).     

LEED crystallographic investigations of two surface structures designated Zr(0001)-(1 × 1)-C

Multiple scattering analyses of LEED intensities have been made for two Zr(0001)-(1 × 1)-C surfaces corresponding to a low and a high coverage of C. For the first, a moderate level of correspondence between experimental and calculated I(E) curves is reached when the C atoms occupy octahedral holes between the first and second metal layers to give a ZrC bond distance of 2.29 Å. In this case the absorbed C causes only a 3.5% increase in the neighbouring ZrZr interlayer spacing. However, the normal incidence study for the high-coverage surface suggests that this spacing is then increased by about 25% over the bulk value; such an expansion is consistent with C incorporation into tetrahedral hole underlayer sites.     

Dynamical LEED analyses of the clean and the NO-adsorbed Ir(111) surface

The adsorption structure of nitric oxide (NO) on Ir(111) was studied by thermal desorption spectroscopy (TDS) and dynamical analyses of low-energy electron diffraction (LEED). At the saturation coverage at about 100 K, a 2 × 2 pattern was observed by LEED and two peaks appeared at 365 and 415 K in TDS. No change in the LEED I–V curves was observed by annealing at 280 K, which means that the NO-saturated surface was retained at this temperature. On the contrary, partial desorption and changes of the LEED I–V curves were observed by annealing at 360 K. Combined with previous vibrational studies, it is suggested that one adsorption species is not affected, while another species is partially desorbed and the rest of them are dissociated by annealing at 360 K. Dynamical analyses of LEED were performed for the 280 K-annealed and the 360 K-annealed surfaces, which correspond to the NO-saturated and the NO-dissociated Ir(111) surfaces, respectively. These revealed that NO occupies the atop, fcc-hollow and hcp-hollow sites (atop-NO + fcc-NO + hcp-NO) for the NO-saturated Ir(111) surface with the saturation coverage of 0.75 ML. For the 360 K-annealed surface, the atop-NO is not affected but the fcc-NO and the hcp-NO are partially desorbed as NO and partially dissociated to N and O, both of which occupy the fcc-hollow site on the surface.     

Surface structure and composition of Pd8Ni92(1 1 1): A dynamic LEED study

The Pd₈Ni₉₂(1 1 1) surface was studied using low-energy electron diffraction (LEED). IV spectra collected close to normal incidence were analysed by dynamical tensor LEED. Composition and interlayer spacings were determined for first four atomic layers. The surface slab is found to be enriched in Pd (30% in total against 8% in bulk) but this extra palladium is irregularly distributed over the four topmost layers. Contrary to previous reports, the palladium amount, as compared to the bulk, is not significantly changed in the surface layer and it is enriched to 20% only in the third layer. The detected contractions of interlayer spacings are all but one (d₃₄) within the error limits of no contraction at all. We also discuss some aspects of correlations between the fit parameters.     

金属/多孔硅/单晶硅(M/PS/Si)微结构的电学特性

采用双槽电化学腐蚀法制备多孔硅层,然后在多孔硅表面沉积形成金属电极,制备出M/PS/Si微结构.利用SEM分析多孔硅的表面形貌,通过测试其I-V特性分析M/PS/Si微结构的电学特性.结果表明:由Pt做电极形成的M/PS/Si结构,表现出非整流特性.M/PS/Si结构的I-V曲线由线性区和非线性区组成,多孔硅孔隙率越高的M/PS/Si结构的I-V特性曲线线性区越宽.由Cu做电极形成的M/PS/Si结构,表现出整流特性.其整流比随多孔硅孔隙率增加而减小. 关键词： M/PS/Si微结构 孔隙率 I-V特性')" href="#">I-V特性 欧姆接触     

A study of surface reproducibility and impurity segregation using ion neutralization and photoemission spectroscopies

We have studied the reproducibility of electron spectra obtained from a series of Si(111) surfaces on lightly doped crystals that were subjected to a common sputtering procedure but different subsequent heat treatments. Each of the surfaces displayed a sharp 7 × 7 LEED pattern and showed no impurities above the minimum detection limit of our Auger electron spectrograph. Ion neutralization spectroscopy (INS) and photoemission (UPS) at ?ω = 16.8 and 21.2 eV were used to obtain the electron spectra. From the observed differences in the electron spectra, the known characteristics of these spectroscopies, and a comparison with theory we conclude that these surfaces had small and differing amounts of impurity located principally in the selvedge or near-surface bulk rather than directly on or in the surface monolayer. The surface was cleaner than the near surface bulk. Longer heating of one sample to higher temperatures brought to the surface detectable amounts of Mo impurity that had diffused into the crystal from the Mo mounting clamps, changing the LEED pattern to √3 × √3(R 30°) and producing large modifications of both the INS and UPS spectra.     

Electron spectroscopic studies of tin surface segregation on iron single crystal surfaces

AES, ELS, LEED and XPS investigations of the surface segregation of tin dissolved in a Fe-4wt%Sn alloy were performed in ultra-high vacuum at elevated temperatures. The three low indexed surface orientations (100), (110) and (111) were studied. In all cases, no dependence of the maximum tin surface coverage on temperature was detected within the temperature range from 450 to 650°C. An order-disorder transition was observed by LEED, AES and XPS for the (100) oriented surface during tin segregation. The binding state for the segregated tin atoms abruptly changes at the order-disorder transition as determined by XPS. Similar results were obtained for the (111) surface. A deviating behaviour was observed for the (110) surface orientation, where two different ordered hexagonal surface structures were detected by LEED during tin surface enrichment. The first structure is similar to the diamond structure of pure tin, and the second one corresponds to the formation of a thin layer of the intermetallic compound FeSn on the (110) surface. The electron binding energies of the segregated tin atoms determined by XPS increase with increasing tin coverage on the (110) oriented surface. ELS studies on (100) and (111) oriented surfaces saturated with segregated tin show in comparison with literature data of pure tin a surface plasmon loss peak but no signal for the corresponding bulk loss. An energy loss signal found only for the (110) surface at Sn saturation coverage seems to be characteristic of an intermetallic FeSn surface phase.     

Past and future surface crystallography by LEED

The first eight years of surface crystallography by low-energy electron diffraction (LEED) have provided much novel and interesting information about atomic arrangements on crystalline surfaces. A brief review of methods, procedures and instrumentation shows, however, that many improvements are needed or desirable, particularly in the areas of: LEED diffractometers for structure analyses and devices for rapid data collection and display; characterization of surfaces; theoretical and computational methods; search procedures for the correct structural model; objective and quantitative criteria for evaluation of the reliability of structural models. A few of the most pressing problems in LEED crystallography are discussed.     

Interaction of CO,CO2 and O2 with nonpolar,stepped and polar Zn surfaces of ZnO

The nonpolar (10$\text{1}$0), stepped (40$\text{4}$1) and (50$\text{5}$1), and the polar (0001) surfaces of ZnO were prepared. Stable unreconstructed nonpolar and stepped surfaces were obtained. LEED analyses showed that the step height and the step width of the stepped surfaces were similar to the theoretical values. The polar surface showed a 1 × 1 LEED pattern of six-fold symmetry after annealing at 500°C, and evidence of a more complicated pattern at 300–400°C. Temperature programmed desorption of CO resulted in the desorption of CO from the stepped and the polar surfaces. However, desorption of CO₂ was observed from the stoichiometric nonpolar surface, and no desorption from the reduced nonpolar surface. CO₂ was also observed by interacting CO with all surfaces at elevated temperatures. A total of four temperature programmed desorption peaks of CO₂, α, β, γ, and δ were observed. The α and β peaks were observed on the nonpolar and the stepped surfaces, and the γ peak was observed on the polar surface. The α peak was assigned to adsorption on a surface ZnO pair, and the β peak was assigned to adsorption on an anion vacancy or a step. While adsorbed water enhanced the β, preadsorbed methanol reduced it. O₂ adsorption was similar on the nonpolar and the stepped surfaces, but was weak on the polar surface.     

Hexaphenyl thin films on clean and carbon covered Au(1 1 1) studied with TDS and LEED

The adsorption and growth of ordered para-hexaphenyl (6P) films have been investigated both on clean and partially carbon pre-covered Au(1 1 1) single crystal surfaces by thermal desorption spectroscopy (TDS) and low energy electron diffraction (LEED) under ultra-high vacuum conditions. The existence of a distinct first and second monomolecular 6P layer that clearly separate from the multilayer regime, which comprise lying molecules with respect to the substrate surface, could be inferred from TDS. For both the 6P mono- and multilayer grown on pure Au(1 1 1) the desorption energies have been determined based on experimental TDS data. In particular, for the monolayer regime a coverage dependence of the desorption energy has been found, which is attributed to repulsive interactions between neighbouring 6P molecules adsorbed on the gold surface. The existence of well-ordered film structures could be inferred from LEED for half monolayer and full monolayer thick 6P films. Based on the LEED and TDS data, structural models are presented for these highly ordered organic films. Multi-step dehydrogenation of 6P molecules adsorbed on clean Au(1 1 1) surfaces is reported for temperatures above 650 K together with experimental evidence for the existence of a regular overlayer composed of partially dehydrogenated polycyclic aromatic hydrocarbon (PAH) intermediates. A quite different adsorption/desorption kinetics and film growth has been observed for 6P films grown on carbon pre-covered Au(1 1 1) surfaces.     

最小二乘拟合计算有机薄膜晶体管迁移率的研究

本文通过制备了一个基于并五笨为有源层的顶栅底接触OTFT器件获取电流电压实验数据,并运用电流电压特性曲线理论拟合计算方法计算其场效应迁移率.研究发现,采用不同的拟合方法得到的场效应迁移率值有较大的差异.若选取转移特性曲线线性区距中心1/2范围内测试点进行最小二乘拟合计算出的场效应迁移率能减少采用其他拟合方法的固有不准确性,而且与其他方法得到的场效应迁移率最接近. 关键词： 最小二乘拟合 场效应迁移率 有机薄膜晶体管