A LEED and AES study of the structure,debye temperature,and oxidation of the (111) crystal face of thorium

The structure, and reactivity towards O₂ and CO, of the (111) crystal face of a single crystal of high purity thorium metal was studied using low-energy electron diffraction (LEED) and Auger electron spectroscopy (AES). After the sample was cleaned in vacuum by a combination of ion bombardment and annealing, a (1 × 1) LEED pattern characteristic of a (111) surface was obtained. Extended annealing of the cleaned sample at 1000 K produced a new LEED pattern characteristic of a (9 × 9) surface structure. A model of a reconstructed thorium surface is presented that generates the observed LEED pattern. When monolayer amounts of either O₂ or CO were adsorbed onto the crystal surface at 300 K, no ordered surface structures formed. Upon heating the sample following these exposures the (111) surface structure was restored accompanied by a reduction in the amount of surface carbon and oxygen. With continued exposure to either O₂ or CO and annealing, a new LEED pattern developed which was interpreted as resulting from the formation of thorium dioxide. Debye-Walter factor measurements were made by monitoring the intensity of a specularly reflected electron beam and indicated that the Debye temperature of the surface region is less than it is in bulk thorium. Consequently, the mean displacement of thorium atoms from their equilibrium positions was found to increase at the surface of the crystal. The presence of chemisorbed oxygen on the crystal surface affected the Debye temperature, raising it significantly.     

Ag(111)和Au(111)上铋的初始生长行为

半金属铋(Bi)的表面合金具有的Rashba效应,和其具体结构性质有重要关联.本文结合扫描隧道显微镜(STM)和密度泛函理论(DFT),系统地研究了Bi原子在Ag(111)和Au(111)上的不同初始生长行为.在室温Ag(111)上,连续的Ag₂Bi合金薄膜会优先在Ag台阶边缘形成;在570 K Ag(111)上,随着覆盖度增加到0.33分子层(ML),Bi优先取代配位数低的台阶边原子并从单原子随机分布转变为长程有序的Ag₂Bi合金相;随着覆盖度增加,Ag₂Bi通过退合金过程转变成p×3^1/2结构的Bi膜.Bi在室温和570 K的Au(111)上的生长行为一致:在覆盖度低于0.40 ML时,Bi会优先吸附在配位为5的Au原子上,并以单原子和团簇的形式分别分散在Au(111)的密堆积区域和鱼骨纹重构的拐角处;随着覆盖度增加到0.60 ML,无序的Bi会逐渐转变成长程有序的((37)^1/2×(37)^1/2)相;Bi的吸附会导致Au(111)表面应力逐步释放.Bi在Ag(111)和Au(111)上的不同生长行为表明,Bi原子与衬底之间的相互作用起着关键作用.     

The geometrical and vibrational properties of the Rh(111) surface

Low-energy electron diffraction (LEED) data have been used to characterize the clean Rh(111) surface. The surface geometry, the degree of surface relaxation, and the Debye temperature have been determined. In the Debye temperature measurement, specular LEED beam intensities were monitored as a function of temperature over a range of electron energies from approximately 30 to 1000 eV. It was found that the bulk Debye temperature is 380 ± 23 K, and the normal component of the Debye temperature at the lowest electron energy used is 197 ± 12 K. The Rh(111) surface relaxation has been determined both by a convolution-transform analysis and by dynamical calculations. Within experimental error, neither expansion nor contraction of the topmost layer has been detected. The results of the convolution-transform analysis of specular beams at two angles of incidence and of a nonspecular beam at normal incidence suggest an expansion of the topmost layer of 3 ± 5% of the bulk layer spacing. In agreement with this, comparisons between the results of the dynamical calculation and experimental data for five nonspecular beams at normal incidence suggest that the surface layer relaxes by 0 ± 5%. In addition, the dynamical calculations indicate that the topmost layer maintains an fcc structure.     

Vibrational properties of the graphite (0001) surface

The temperature dependence of low-energy electron diffraction intensity-energy spectra from the graphite (0001) surface has been measured from 100 to 600 K. The perpendicular and parallel effective surface Debye temperatures and the effective mean-square vibration amplitudes as a function of electron energy have been determined from these data. The values show surface enhancement and approach the bulk values with increasing electron energy. At energies below ≈ 100 eV, however, there is little anisotropy observed between the effective Debye temperatures parallel and perpendicular to the graphite surface.     

Leed measurements of the surface debye temperature for the (110) nickel face

Measurements of the surface Debye temperature for the (110) nickel face were performed in such a manner that difficulties in the interpretation known from the literature seem to have been avoided. A specular beam could reach a fluorescent screen for incidence angles 30° < β < 70°. A strong (00) beam was observed for (β ≈ 60° and electron energy E = 100–110 eV. For this beam, the dependence of its intensity on the sample temperature was measured and the effective Debye temperature was calculated to be equal to not more than 216 ± 10 K. Owing to the large β, the penetration depth of electrons should be equal to about 1.2 Å and only the first layer of atoms is responsible for diffraction in this case. Besides, it is shown that single scattering processes are dominant in our experimental conditions. So, the effective Debye temperature measured should be very close to the surface Debye temperature.     

The influence of surface coordination on field evaporation processes in tungsten

The sequence of evaporation of atoms on (111), (332), (433), and (411) surfaces of tungsten has been observed in the field ion microscope for the evaporation of successive layers. Atoms with many different types of surface coordination were observed to evaporate. The data were processed to give the relative probabilities of evaporation (ρ) for each type of atom using a statistical procedure adapted to give probability limits for the ρ values. The results showed that for (111) surfaces the ρ values were the same with helium or neon as image gas and that in general differences in ρ values between differently coordinated atoms at 78 K were observed to be greater than at 20 K. At both these temperatures however the atoms with high surface coordination generally had lower ρ values. With (111), (332) and (433) surfaces the atomic arrangement allowed prediction of surface diffusion paths and with atoms in (111) surfaces an easy diffusion path was essential before evaporation could occur. Amongst atoms which had a diffusion path available, ρ values were relatively lower when the path had a saddle point protruding from the surface and which allowed the atom to be subjected to a higher field. On (411) surfaces diffusion paths are less predictable and the correlation with ρ was less.     

An experimental investigation of the elastic scattering of He and H2 from Ag(111)

Experimental diffraction probabilities for 63 meV He and 66 meV H₂ scattering from Ag(111) along the 〈112&#x0304;〉 direction are reported. Debye-Waller experiments for the He/Ag(111) system yield a mean well depth of 9.3 meV and an effective surface Debye temperature of 253 K.     

Graphene domain boundaries on Pt(111) as nucleation sites for Pt nanocluster formation

The growth of Pt nanoclusters on a graphene layer on Pt(111) was studied with ultra high vacuum scanning tunneling microscopy. Different periodicities in the moiré patterns of the graphene layer are observed corresponding to different orientations with respect to the Pt(111) lattice. Various graphene orientations are possible because of a relatively weak graphene–Pt interaction. Following Pt deposition onto the graphene-covered surface, small Pt nanoclusters are observed to preferentially form along the moiré domain boundaries. The weak interaction of graphene with Pt(111) leads to a weak corrugation in the superlattice compared to other transition metals, such as Ru, but it is found even this weak corrugation is sufficient to serve as a template for the formation of mono-dispersed one-dimensional Pt nanocluster chains. These Pt nanoclusters are relatively stable and only undergo agglomeration at annealing temperatures above 600 K.     

Single crystal elastic constants and magnetoelasticity of holmium from 4·2 to 300 K

The five independent elastic coefficients of holmium single crystals have been determined by means of an ultrasonic pulse technique at a frequency of 10 MHz, between 4·2 and 300 K. From the elastic constants the temperature variation of the directional adiabatic compressibilities, the limiting Debye temperature and the elastic anisotropy ratio were calculated. The elastic coefficients exhibit anomalies at the magnetic ordering transitions known to occur in holmium. Anomalous behavior in the elastic constants was also observed at about 80 K. The limiting value of the Debye temperature was found to be 191·5 K. The present measurements of the elastic constants, and the reported magnetostriction and thermal expansion data, enabled the calculation of the magnetoelastic contribution to the total Hamiltonian of holmium in the magnetically ordered states. A very small discontinuity in the temperature dependence of the magnetoelastic energy was observed at the Curie point of holmium. Below the Neel temperature, the magnetoelastic energy varies smoothly with decreasing temperature, attaining a value of ?2·13 J cm^?3 at liquid helium temperature. The temperature dependence of the magnetoelastic energy in the vicinity of the Curie point in holmium suggests that the magnetic transition from the antiferromagnetic arrangement into the ferromagnetic state is of second order.     

Temperature dependence of Pt(111) surface relaxation

A careful investigation of the Pt(111) surface has been carried out, using the MeV heliumscattering technique. The anomalously large surface relaxation effect reported previously has been identified as an experimental artifact resulting from an unexpectedly large surface damage effect at low temperature. Optimum conditions have been established for minimizing the main experimental sources of error: background subtraction, radiation damage, and deviations from the Rutherford scattering law. Using these optimum conditions, a series of scattering measurements has been made over the temperature range 40–300 K. At all temperatures, we observe a significant anisotropy in the 〈111〉 angular scans, indicating an outward relaxation of the Pt(111) surface plane. By comparing this observed anisotropy with a set of Monte Carlo simulations, a value of 0.03 ? 0.01 Å (i.e. 1.3 ? 0.4%) is obtained for the surface relaxation. The temperature dependence of the surface peak also indicates that the enhanced vibrational amplitude of the surface atoms is not nearly as large as had been derived previously from high-temperature LEED studies.     

Low energy electron diffraction study of the krypton (111) surface

Krypton single crystals of the (111) surface orientation have been epitaxially grown on the (100) face of iridium. LEED intensity-energy spectra have been obtained for the specular and first order non-specular beams of the (111) krypton surface. The temperature dependence of the reflected intensities has also been monitored. Analysis in the kinematic scattering formalism has yielded the krypton effective surface Debye temperature as a function of electron energy. Comparison of the measured effective Debye temperature with the results of a kinematic calculation has indicated probable applicability of the Lennard-Jones (6–12) interatomic potential to surface atoms of krypton.     

Samarium atom yield under electron-stimulated desorption from oxidized tungsten surface

The yield of samarium (Sm) atoms under electron stimulated desorption from Sm layers adsorbed on the surface of oxidized tungsten was studied as a function of incident electron energy, surface coverage by samarium, degree of tungsten oxidation, and substrate temperature. The measurements were conducted by the time-of-flight technique with a surface ionization detector in the substrate temperature interval from 140 to 600 K. The yield vs. incident electron energy function has a resonance character. Overlapping resonance peaks of Sm atoms are observed at electron energies of 34 and 46 eV, which may be related to excitation of the Sm 5p and 5s levels. The Sm yield is a complex function of samarium coverage and substrate temperature. Sm atom peaks occur only in the Sm coverage range from 0 to 0.2 monolayers (ML), in which the yield passes through a maximum. The shape of the yield temperature dependence is a function of Sm coverage. For low Sm cover-ages (<0.07 ML), the yield decreases slowly with the temperature increasing to 270 K, after which it drops to zero at temperatures above 360 K. At higher coverages, the Sm yield passes through a maximum with increasing temperature and additional peaks appear at electron energies of 42, 54, and 84 eV, which can be assigned to excitation of the tungsten 5p and 5s levels. These peaks are most likely associated with desorption of SmO molecules, whose yield reaches a maximum at an Sm coverage of about 1 ML.     

Radio- and thermoluminescence of single-doped and codoped lithium-sodium sulfate

Radioluminescence at room temperature and thermoluminescence (TL) measurements of single-doped and codoped LiNaSO₄ above room temperature are reported here. The codoped samples were studied to investigate the possibility of enhancing the TL sensitivity of LiNaSO₄:Eu. This objective was not satisfied and the codopants (Ce, Sm, Ho and Er) decrease the TL sensitivity and slightly shift the dosimetric peak to lower temperatures. Samples doped with Mg, K, Bi and Tl were used with the hope that they may alter the trapping centers stability and introduce new peaks in the temperature range 430–500 K to observe any TL discontinuity or wavelength shift in their spectra as observed in CL measurements. This objective was fulfilled with Tl and Bi, where there is a discontinuity and/or wavelength shift at about 460 K. Such intensity and/or wavelength variations are ascribed to microstructural phase changes within the LiNaSO₄ crystals that may result from twin boundaries behaving like Na₂SO₄.     

First-principles study of structural,elastic, lattice dynamical and thermodynamical properties of GdX (X = Bi,Sb)

The results are presented of first-principles calculations of the structural, elastic and lattice dynamical properties of GdX (X = Bi, Sb). In particular, the lattice parameters, bulk modulus, phonon dispersion curves, elastic constants and their related quantities, such as Young's modulus, Shear modulus, Zener anisotropy factor, Poisson's ratio, Kleinman parameter, and longitudinal, transverse and average sound velocities, were calculated and compared with available experimental and other theoretical data. The temperature and pressure variations of the volume, bulk modulus, thermal expansion coefficient, heat capacities, Grüneisen parameter and Debye temperatures were predicted in wide pressure (0?50 GPa) and temperature ranges (0–500 K). The plane-wave pseudopotential approach to the density-functional theory within the GGA approximation implemented in VASP (Vienna ab initio simulation package) was used in all computations.     

Ageing of a microscopic sliding gold contact at low temperatures

Nanometer-scale friction measurements on a Au(111) surface have been performed at temperatures between 30 and 300?K by means of atomic force microscopy. Stable stick slip with atomic periodicity is observed at all temperatures, showing only weak dependence on temperature between 300 and 170?K. Below 170?K, friction increases with time and a distortion of the stick-slip characteristic is observed. Low friction and periodic stick slip can be reestablished by pulling the tip out of contact and subsequently restoring the contact. A comparison with molecular dynamics simulations indicates that plastic deformation within a growing gold junction leads to the observed frictional behavior at low temperatures. The regular stick slip with atomic periodicity observed at room temperature is the result of a dynamic equilibrium shape of the contact, as microscopic wear damage is observed to heal in the sliding contact.     

On the diffraction of He by a Ni(110) surface

The diffraction of low-energy He atoms by a Ni(110) surface is studied using hard and soft wall models for the elastic scattering. The effects of thermal vibrations and inelastic processes on the He intensities are estimated. It is shown that the experimental spectra imply a corrugation height along the [001] direction that is maximally 0.12 au. A value of 0.30 au, calculated recently within a scheme that assumes the repulsive interaction to be proportional to the electron density of unperturbed Ni(110), leads to “double rainbow” diffraction patterns qualitatively different from those observed.     

A quantitative ion-scattering study of the Ni(110) surface during the early stages of oxidation

The adsorption of oxygen on clean Ni(110) has been studied at room temperature and at 475 K by Rutherford backscattering, using the effects of channeling and blocking, and lowenergy electron diffraction. At both temperatures successive LEED structures are formed at low oxygen coverage (?0.5 monolayer). With increasing oxygen content stoichiometric NiO is formed on top of the Ni(110) surface, at room temperature as an amorphous layer and at 475 K as patches of crystalline oxide, oriented with the NiO(100) planes parallel to the Ni(110) surface plane. At 475 K the nickel atoms in the interface region between oxide and substrate are displaced over a thickness of less than 2 monolayers. Based on the measurement of the oxide composition as function of coverage we suggest a modification of the island growth model as proposed by Holloway and Hudson for the Ni(100) and (111) surfaces.     

Temperature dependence of specular and non-specular leed beams from Cu3 Au

The temperature dependence of intensities of the prominent diffraction peaks in the specular (00) and one non-specular ($\text{11}$) beam from the (100) surface of Cu₃Au have been measured in the range of 300 to 673 K. The effective Debye temperature associated with the specular beam appears to increase continuously with energy below 50 eV but varies discontinuously at high energies. For the ($\text{11}$) beam, which was available only in the higher energy range of 65 to 136 eV, the effective Debye temperature varies discontinuously with energy. Parallel and normal components of the Debye temperature were deduced from the two sets of data from which it appears that the two mean square displacements are approximately equal, compared to the harmonic approximation which indicates a difference of 30 percent. The log of peak intensity versus temperature (Debye plot) deviates from the straight line at 60° below the disordering temperature for all beams and all energies.     

Surface structures formed by individual adsorption and coadsorption of Mn and Bi on Cu(0 0 1), studied by LEED

We have studied the individual adsorption of Mn and Bi, and their coadsorption on Cu(0 0 1) by low-energy electron diffraction (LEED). For Mn, we have determined the c(2 × 2) structure formed at 300 K, whose structure had been determined by several methods. We reconfirmed by a tensor LEED analysis that it is a substitutional structure and that a previously reported large corrugation (0.30 Å) between substitutional Mn and remaining surface Cu atoms coincides perfectly with the present value. In the individual adsorption of Bi, we have found a c(4 × 2) structure, which is formed by cooling below ∼250 K a surface prepared by Bi deposition of ∼0.25 ML coverage at 300 K where streaky half-order LEED spots appear. The c(4 × 2) structure has been determined by the tensor LEED analysis at 130 K and it is a substitutional structure. In the coadsorption, we found a c(6 × 4) structure, which has been determined by the tensor LEED analysis. It is very similar to the previously determined structure of the c(6 × 4) formed by coadsorption of Mg and Bi, and embedded MnBi₄ clusters are arranged in the top Cu layer instead of MgBi₄. Large lateral displacements of Bi atoms in the c(6 × 4)-(Mn + Bi) suggest that the Mn atoms undergo the size-enhancement caused by their large magnetic moment.     

Structural,elastic, thermodynamic and electronic properties of LuX (X = N,Bi and Sb) compounds: first principles calculations

ABSTRACT

The structural, electronic, elastic and thermodynamic properties of LuX (X = N, Bi and Sb) based on rare earth into phases, Rocksalt (B1) and CsCl (B2) have been investigated using full-potential linearized muffin-tin orbital method (FP-LMTO) within density functional theory. Local density approximation (LDA) for exchange-correlation potential and local spin density approximation (LSDA) are employed. The structural parameters as lattice parameters a₀, bulk modulus B, its pressure derivate B’ and cut-off energy (E_c) within LDA and LSDA are presented. The elastic constants were derived from the stress–strain relation at 0 K. The thermodynamic properties for LuX using the quasi-harmonic Debye model are studied. The temperature and pressure variation of volume, bulk modulus, thermal expansion coefficient, heat capacities, Debye temperature and Gibbs free energy at different pressures (0–50 GPa) and temperatures (0–1600 K) are predicted. The calculated results are in accordance with other data.