Ab initio study of rumpled relaxation and core-level shift of barium titanate surface

The rumpled relaxation and the core-level shift of full-relaxed BaTiO₃ (0 0 1) surface have been investigated by first-principles calculation. Based on the work function and the electric-field gradient, the right size of vacuum and the slab have been evaluated. The large displacements of ions deviated from their crystalline sites to lead to the formation of the surface rumples have been found. Some fully occupied surface oxygen p states at the top M point of the valance band and the empty surface titanium d states at the edge of the bulk conduction band are observed on the TiO₂-terminated surface. In contrast, on the BaO-terminated surface, two different core levels of the Ba 5p states shifted about 1.29 eV are induced by the bulk perovskite Ba atoms and the relaxation of surface Ba atoms, respectively. Our calculations are consistent with the experimental data.     

Analysis of roughness of Cs surfaces via evaluation of the autocorrelation function

At low temperature prepared quench-condensed Cs surfaces are analysed on a nanometer scale via scanning tunneling microscopy. The analysis of surface roughness is presented with the help of the evaluation of their autocorrelation function. In order to extract the correct autocorrelation function we present the requirement regarding the scan resolution of scanning probe microscopy (SPM) images in general. This is supported by a ‘numerical experiment’. Furthermore, we present some methods of deducing higher orders of autocorrelation lengths, which are needed to evaluate SPM images with non-random distribution of roughness amplitudes. These characteristic values of the autocorrelation function could play the key role in further statistical calculations, e.g., on how surface roughness alters the wetting behaviour of liquid helium adsorbed on the cesium surfaces.     

Fractional step algorithm for estuarine mass transport

A successful and economical fractional step algorithm for the convection-dispersion-reaction equation is described. Exact solutions are adopted for the reaction and convection steps, the latter by the introduction of a moving co-ordinate system. The dispersion step uses an optimized finite difference algorithm which specifically accommodates the grid non-uniformity. The excellent performance of the algorithm is confirmed by numerical experiments together with computations of the Fourier response and integrated square error characteristics.     

Faceting and Roughening of the Asymmetric Twin Grain Boundaries in Zinc

Faceting of grain boundaries (GBs) or surfaces can be considered as a phase transition when the original surface or GB dissociates onto flat segments whose energy is less than that of original surface or GB. Zn [1120] flat single crystals were grown using the modified Bridgman technique from Zn of 99.999 wt% purity. Individual elongated twin plates having very uniform thickness were produced with the aid of slight deformation of single crystals. Parallel elongated sides of the twin plate are formed by the coherent symmetric twin (1102)₁(1102)₂ grain boundary (STGB) facets. Due to its optical anisotropy, zinc allows one to study the shape of the GB with the aid of polarised light. The stationary shape of the slowly migrating tip of the twin plate has been studied in situ. The hot stage of optical microscope was used. The temperature interval from 592 to 692 K was investigated. Below 632 K the twin tip contains only one plane facet 1 which is nearly parallel to the (1102)₂ plane and has the angle of 84° with the coherent STGB. Above 632 K the second facet 2 appears at the tip of the twin plate. This facet is nearly parallel to the (1100)₁ plane and has the angle of 46° with the coherent STGB. Between 632 and 682 K both 84° and 46° facets coexist, and 84° facet gradually disappear with increasing temperature. Above 682 K only 46° facet is present in the twin tip. The indications of the GB roughening phase transition were also observed, namely the edges of the facets become smoother with increasing temperature. The GB phase diagram for the twin GBs in zinc containing the lines of two GB faceting phase transitions has been constructed. Schematic Wulff-Herring diagrams explaining these transitions are presented.     

Formation of and phase transitions in electrodeposited tellurium atomic layers on Au(1 1 1)

Detailed studies of the structures formed by the electrodeposition of atomic layers of Te on Au(1 1 1) surfaces from aqueous solutions were performed using in situ scanning tunneling microscopy (STM), as well as by UHV-EC techniques such as low energy electron diffraction and Auger electron spectroscopy. There are two features in the voltammetry that may be considered underpotential deposition (UPD). However, from the voltammetry, it is clear that the deposition process is kinetically slow, and from this study it appears that several atomic layer structures are actually formed at overpotentials. Prior to deposition, a surface excess of a tellurium oxide species coats the surface. This layer is then converted to a Au(1 1 1)(√3×√3)R30°–Te structure with an array of domain walls, at 1/3 ML. The initial structure appears to have a symmetric array of walls, resulting in a (13×13) periodicity, which then converts to a less symmetric structure where the domain walls form rhombi, with a larger periodicity. During the second UPD feature, the coverage increases, forming a (√7×√13) unit cell at 0.36 ML and then a (3×3) at 0.44 ML. Commensurate with the formation of these higher coverage structures, a roughening transition takes place, where the surface becomes pitted, resulting in about 40% of the surface being covered with single atom deep pits. This process appears to be related to the pits formed in the surfaces of self-assembled monolayers (SAM) of thiols on Au surfaces, and layers of Se and S on Au surfaces. Several theories have been suggested to account for these pits. The model that appears to best explain the pits is based on shrinking of the size of the underlying Au atoms, reconstructing the underlying Au. There also appears to be a high coverage structure, near 0.9 ML, that forms at potentials near where the (3×3) forms, but only by holding the potential for an extended period of time. Subsequent dissolution of this high coverage structure produces domains of disordered Te atoms, which gradually decrease in coverage until the (3×3) is again formed at 0.44 ML.     

Depth resolution and inhomogeneity of the sputtering dose with sample rotation and ion beam rastering

Sample rotation during sputter depth profiling can improve the measured depth resolution. We examine some of the practical issues of particular relevance to rotation conditions in SIMS. There are many ways of arranging the rotation for sputtering and, to illustrate the issues, one configuration is studied. Through simulations of the spatial distribution of ion dose using a rastered ion beam and sample rotation, we demonstrate that significant variations in the distribution of ion dose across the surface can occur during the profile. With rotational frequencies much lower than raster frequencies, as used for Auger and XPS, these variations are typically small and have the same periodicity as the rotation. If rotational frequencies are similar to, or larger than the raster frequency, then large spatial variations in dose can occur. In this case, extreme care must be taken to ensure that the two frequencies are not related by a simple rational number and that the sputtering ion beam size should be significantly broader than the line spacing of the raster, but significantly smaller than the raster size. Specific recommendations are provided for setting both the rotation frequency and the size of the sputtering ion beam in order to ensure that the relative standard deviation of the ion dose across the analysis area remains lower than 1%. However, the best method may be a stepwise rotation of 90° after each analysis and sputtering cycle. © Crown copyright 2011. Reproduced with the permission of Her Majesty's Stationery Office. Published by John Wiley & Sons, Ltd.     

Changes in the mobile phase composition on a stepwise counter‐current chromatography elution for the isolation of flavonoids from Siparuna glycycarpa

This paper describes the isolation of flavonoids and other aromatic compounds from an ethyl acetate extract of leaves of Siparuna glycycarpa using stepwise elution counter‐current chromatography (CCC). The elution profile yielded the following compounds: diglycosylated flavonoids, quercetin 3‐O‐rutinoside and quercetin 7‐O‐rutinoside, followed by monoglycosylated flavonoids, kaempferol‐3‐O‐β‐glucopyranoside, kaempferol‐3‐O‐β‐rhamnopiranoside, kaempferol‐3‐O‐β‐6′′(p‐coumaroyl) glucopyranoside, and quercetin‐3‐O‐β‐glucopyranoside, and then free phenolics, protocatechuic acid, and 2′,6′‐dihydroxy‐4, 4′‐dimethoxydihydrochalcone, which shows that this type of elution covers a broader range of polarity than the traditional isocratic mode. This makes it more suitable to perform separations of mixtures containing large differences in hydrophobicity. A GC analysis of a blank CCC run was performed to determine if changes in the mobile phase composition affect the chromatographic process. Results showed a gradual variation of the composition of the mobile phase emerging after the step gradient, favoring the selectivity of the solvent system.     

The CuGaSe2(0 0 1) surface: A (4 × 1) reconstruction

We report on the formation of a stable (4 × 1) reconstruction of the chalcopyrite CuGaSe₂(0 0 1) surface. Using Ar⁺ ion-bombardment and annealing of epitaxial CuGaSe₂ films grown on GaAs(0 0 1) substrates it was possible to obtain flat, well-ordered surfaces showing a clear (4 × 1) reconstruction. The cleanliness and structure were analyzed in situ by AES and LEED. AES data suggest a slight Se-enrichment and Cu-depletion upon surface preparation. Our results demonstrate that (0 0 1) surfaces of the Cu-III-VI₂(0 0 1) material can show stable, unfacetted surfaces.     

KDP晶体台阶生长动力学的激光干涉实验研究

采用迈克尔逊干涉技术 ,通过测量KDP晶体生长的法向速率和台阶斜率来研究其台阶生长的动力学系数、台阶自由能、溶质在边界层内的扩散特征以及激发晶体生长台阶的位错活性 .实验表明 ,KDP中不同活性位错的台阶动力学系数差异较大 ,例如高活性和低活性台阶动力学系数分别为 10 .3× 10 -2 和 5 .2 1× 10 -2 cm/s,位错源在晶体表面的形状、面积的变化 ,以及Burgers矢量的变化是造成晶体生长动力学测量数据重复性差的主要原因     

Domain growth in the three-dimensional dilute Ising model

We investigate the kinetics of domain growth in the three-dimensional Ising model with quenched random site dilution, using Monte Carlo simulation technique. A crossover from the power law growth regime to a much slower growth observed in our simulation is interpreted through the roughening of the interfaces by the quenched impurities. The results are also compared with the corresponding results in two dimensions.