Dynamics of surface reactions: from “hot” precursors to conventional thermal activation

Heterogeneous catalytic reactions usually contain steps, e.g., adsorption, generating energy-rich (“hot”) precursors for other steps. With increasing the rate of energy relaxation one can observe a transition from the reaction regime dominated by “hot” precursors to conventional thermal activation. To illustrate this transition in detail and to show what may happen in various situations, I present an analytical model based on the Fokker-Planck equation for energy relaxation.     

Facetting and (n × 1) reconstructions of SrTiO3(1 1 0) surfaces

(n × 1) reconstructions and facetting of the (1 1 0) polar surface of SrTiO₃ are studied by means of a combination of shell model and density functional calculations. The polarity compensation can be achieved through the formation of {1 0 0} nano-facets, which play a crucial role in the reconstruction process. The behaviors of various possible terminations (Sr, Ti, and O) are analyzed, as well as their atomic structure and energetics. Their stability in different chemical environments is discussed, with respect to previous formulations and experimental results. The Sr-terminated surface tends to expose large facets, while the TiO and O terminations are marginally stabilized or even destabilized by (n × 1) reconstructions, respectively. Trend to facetting results from a subtle competition between the thermodynamic stability of the ideal non stoichiometric (n × 1) surfaces, and huge atomic relaxations that contribute to the lowering of the surface energy differently for each termination.     

Observation of Electrostatic Microfield Inside Charged Latex Particles by Digital Reconstruction from Electron Holograms

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Correlation between the surface free energy of modified and non-modified glasses with controlled porosity and their sorption properties

Summary Contact angles for water and diiodomethane drops were measured on the surface of thermally and chemically (by Carbowax 20M bonding) modified porous glasses and on the surface of naphthalene, diphenyl and anthracene. Using the obtained results to a modified Young equation, dispersion and nondispersion components of the surface free energy of these glasses and organic substances were calculated. The work of adhesion (W_A) for benzene, naphthalene, diphenyl, anthracene, nitrobenzene was estimated and correlated with the capacity factors, (k′) of these substances. On the basis of experimental and calculated data it can be stated that the thermal treatment of porous glasses increases, their hydrophobicity but the Carbowax layer causes hydrophilicity. There is a linear relationship between k′ and W_A which can be helpful for predicting retention data of chromatographed substances on the base of surface free energy which can be calculated from contact angle measurements.     

Overlap effects on surface states

A tight-binding investigation is performed of the electronic structure of a semi-infinite monatomic chain, whose atomic orbitals are assumed to be non-orthogonal, so that the effects of overlap can be taken into account. In addition to markedly modifying the bulk band-edges, the presence of overlap also greatly influences the position and existence of the surface states. These latter effects are examined in detail.     

粘弹性介质中波场重建方法

传统的波动方程波场重建基于完全弹性介质，不能获得满意的地震资料分辨率，本基于能描述大地吸收弹性介质中地震波传播的斯托克斯波动方程．提出了一种新的多尺度粘弹性波动方程波场重建的方法，根据地震波传播核函数的物理特性，研究了一种新的物理小波，提出了小波多尺度波场重建方法。达到对吸收信息的补偿，提高地震资料的分辨率。     

Hydrophilicity of amorphous TiO2 ultra-thin films

The UV-light-induced hydrophilicity of amorphous titanium dioxide thin films obtained by radio frequency magnetron sputtering deposition was studied in relation with film thickness. The effect of UV light irradiation on the film hydrophilicity was fast, strong and did not depend on substrate or thickness for films thicker than a threshold value of about 12 nm, while for thinner films it was weak and dependent on substrate or thickness. The weak effect of UV light irradiation observed for the ultra-thin films (with thickness less than 12 nm) is explained based on results of measurements of surface topography, UV-light absorption and photocurrent decay in vacuum. Comparing to thicker films, the ultra-thin films have a smoother surface, which diminish their real surface area and density of defects, absorb partially the incident UV light radiation, and exhibit a longer decay time of the photocurrent in vacuum, which proves a spatial charge separation. All these effects may contribute to a low UV light irradiation effect on the ultra-thin film hydrophilicity.     

Theoretical investigation of the Au/Si(1 1 1)-(5 × 2) surface structure

The atomic structure of the Au/Si(1 1 1)-(5 × 2) surface has been studied by density-functional theory calculations. Two structure models, proposed experimentally by Marks et al. and Hasegawa et al., have been examined on an equal ground. In our total-energy calculations, both models are found to be locally stable and energetically comparable. In our electronic-structure analyses, however, both models fail to reproduce the key features of angle-resolved photoemission spectra and scanning-tunneling-microscopy images, indicating that the considered models need to be modified. Suggestions for the modification are given based on the present calculations.     

Texture of molybdenum thin films on SrTiO3(1 0 0): A RHEED study

The structure of ultrathin Mo films on SrTiO₃(1 0 0) was studied by in situ reflection high-energy electron diffraction (RHEED). A different structure was observed for films less than 20 Å thick than for thicker films. These films were epitaxial and had a metastable structure. Thicker films had the dimensions of equilibrium bcc Mo(1 1 0). Relaxation processes transformed the metastable Mo into bcc Mo, resulting in the following orientation relationships between Mo and SrTiO₃: (1 1 0)[0 0 1]_bcc Mo ∥ (1 0 0)[0 0 1]_SrTiO3 and (1 1 0)[1 1 1]_bcc Mo ∥ (1 0 0)[0 1 1]_SrTiO3. The formation of such specific orientations is related to transformations via the Bain and Needle Path, respectively.     

Observation of the V2O5(001) surface using ambient atomic force microscopy

Constant force images of the V₂O₅(001) surface were recorded in ambient conditions with atomic force microscopy. All images exhibit the 11.5 Å × 3.5 Å. periodicity expected for a bulk terminated surface. However, images reveal differences from the ideal structure. The experimental results are interpreted in terms of preferential adsorption sites for water molecules. Because these sites are thought to influence the catalytic properties of the surface, their characterization is an important step towards understanding how the atomic-scale structure of a surface influences its properties.