Related papers: Halide Adsorption on Single-crystal Silver Substra…
In this work, we have studied theoretically the effects of gold adsorption on the Al(001) surface, using {\it ab initio} pseudo-potential method in the framework of the density functional theory. Having found the hollow sites at the Al(001)…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…
Using classical density functional theory (DFT) the effect of bringing a liquid crystal (LC) into contact with a porous substrate or matrix is investigated. The DFT used is a combination of the Onsager approximation to evaluate the excess…
The geometrical and electronic properties of the monolayer (ML) of tetracene (Tc) molecules on Ag(111) are systematically investigated by means of DFT calculations with the use of localized basis set. The bridge and hollow adsorption…
We discuss applications of statistical-mechanical lattice-gas models to study static and dynamic aspects of electrochemical adsorption. The strategy developed to describe specific systems includes microscopic model formulation, calculation…
The adsorption of a metal monolayer or submonolayer for the systems Ag/Au(100), Au/Ag(100), Ag/Pt(100), Pt/Ag(100), Au/Pt(100), Pt/Au(100), Au/Pd(100) and Pd/Au(100) was studied by means of lattice Monte Carlo simulations, in the presence…
Nowadays, electrochemical reduction of CO$_2$ has been considered as an effective method to solve the problem of global warming. The primary challenge in studying the mechanism is to determine the adsorption states of CO$_2$, since…
Numerical studies of lattice-gas models are well suited to describe multi-adsorbate systems. One example is the underpotential deposition of Cu on Au(111) in the presence of sulfuric acid. Preliminary results from dynamic Monte Carlo…
We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surface of solid media which is essential for description of thermodynamic properties of confined fluids. The major…
The study of diffusion and low frequency vibrational motions of particles on metal surfaces is of paramount importance; it provides valuable information on the nature of the adsorbate-substrate and the substrate-substrate interactions. In…
Evidence of curvature effects on the interaction and binding of silver clusters on folded graphitic surfaces has been shown from both experiment and theory. Density Functional Theory (DFT) calculations within the local density and…
The adsorption and dissociation of isolated water molecule on Zr(0001) surface are theoretically investigated for the first time by using density-functional theory calculations. Two kinds of adsorption configurations with almost the same…
Conformational phases of a semiflexible off-lattice homopolymer model near an attractive substrate are investigated by means of multicanonical computer simulations. In our polymer-substrate model, nonbonded pairs of monomers as well as…
When two or more atoms bind to a solid surface, the substrate can mediate an interaction between them. In this paper, we use density-functional theory to quantify the substrate-mediated pair interaction between two adatoms on a…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
We study the vicinal surface of the restricted solid-on-solid model coupled with the Langmuir adsorbates which we regard as two-dimensional lattice gas without lateral interaction. The effect of the vapor pressure of the adsorbates in the…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
The behavior of a polyelectrolyte adsorbed on a charged substrate of high-dielectric constant is studied by both Monte-Carlo simulation and analytical methods. It is found that in a low enough ionic strength medium, the adsorption…
Substrate strain mediated adatom density distributions have been calculated for Cu<111> surfaces. Complemented by Monte Carlo calculations a hexagonal close packaged adatom superlattice in a coverage range up to 0.045 ML is derived.…
The first principles density functional theory (DFT) is applied to study effects of molecular adsorption on optical losses of silver (111) surface. The ground states of the systems including water, methanol, and ethanol molecules adsorbed…