相关论文: Theory of adsorbate induced surface reconstruction…
We present results of numerical studies of the two dimensional XY model with four and eight fold symmetry breaking fields. This model has recently been shown to describe hydrogen induced reconstruction on the W(100) surface. Based on…
Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
We present the results of the modelling of CO adsorption and catalytic CO oxidation on inhomogeneous Pt(100) surfaces which contain structurally different areas. These areas are formed during the CO-induced transition from a reconstructed…
We analyze here a model for an adsorbate system composed of many layers by extending a theoretical approach used to describe pattern formation on a monolayer of adsorbates with lateral interactions. The approach shows, in addition to a…
The interfacial adsorption W at the first-order transition in two-dimensional q-state Potts models is studied. In particular, findings of Monte Carlo simulations and of density-matrix renormalization group calculations, at q= 16, are…
We study the problem of fluid adsorption at a non-planar wall with a view to understanding the influence of surface roughness on the wetting transition. Starting from an appropriate Landau-type free energy functional we develop a linear…
LEED experiments show that Li adsorbed at Cu(100) surfaces at room temperature induces a (2x1) missing row substrate reconstruction while adsorption at lower temperatures, T=180 K, results in an unreconstructed Cu(100)+c(2x2)--Li overlayer…
Mean field analysis of the effective interfacial Hamiltonian shows that with increasing temperature the adsorption on a periodically corrugated substrate can proceed in two steps: first, there is the filling transition in which the…
Heating a long-range ordered adsorbate phase beyond its stability temperature does not necessarily result in a disordered phase, it can also break up into heavily fluctuating ordered domains. Temporal and/or spatial averaging over these…
In the present paper, the connection between surface order-disorder phase transitions and the percolating properties of the adsorbed phase has been studied. For this purpose, four lattice-gas models in presence of repulsive interactions…
We present a first-principles study of the atomic hydrogen adsorption onto the Be(10\={1}0) thin film. There are two types of Be(10\={1}0) surfaces according to the interlayer spacing between the surface and its nearest-neighbor layer. We…
The description of the chemical bond between a solid surface and an atom or a molecule is the fundamental basis for understanding a broad range of scientific problems in heterogeneous catalysis, semiconductor device fabrication, and fuel…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
We study the adsorption-desorption of fluid molecules on a solid substrate by introducing a schematic model in which the adsorption/desorption transition probabilities are given by irreversible kinetic constraints with a tunable violation…
Wetting transitions have been predicted and observed to occur for various combinations of fluids and surfaces. This paper describes the origin of such transitions, for liquid films on solid surfaces, in terms of the gas-surface interaction…
The present paper is dedicated to the 2-dimensional Interacting Partially Directed Self Avoiding Walk constrained to remain in the upper-half plan and interacting with the horizontal axis. The model has been introduced in \cite{F90} to…
Experiments reveal negative (non-Laplacian) surface stresses in metal oxide nanoparticles, partly associated with humidity during fabrication and annealing. Using a neural network interatomic potential for MgO, we prove that water…
Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on…
We use the grand canonical Monte Carlo method to study the nature of wetting transitions on a variety of heterogeneous surfaces. The model system we explore, Ne adsorption on Mg, is one for which a prewetting transition has been found in…