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Employing density functional theory calculations we explore initial stage of competitive alloying of co-deposited silver and indium atoms into a silicon surface. Particularly, we identify respective adsorption positions and activation…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
The deposition of a metal on a foreign substrate is studied by means of grand canonical Monte Carlo simulations and a lattice-gas model with pair potential interactions between nearest neighbors. The influence of temperature and surface…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
The absorption energy of atomic hydrogen at rotated graphene bilayers is studied using ab initio methods based on the density functional theory including van der Waals interactions. We find that, due to the surface corrugation induced by…
Motivated by recent experimental studies of Hg and Pb monolayers on Cu(001) we introduce a zero temperature model of a monolayer adsorbed on a square substrate. Lennard-Jones potentials are used to describe the interaction between pairs of…
First-principles calculations using density functional theory and two methods in comparison, Quantum ESPRESSO and Siesta, are done on large supercells which describe different placements of two identical adsorbed alkali metal atoms (of…
We have investigated Rb adsorption on the Si(100) surface for 0.5 and 1 monolayer coverages using the total energy method with norm-conserving pseudopotentials. For 2$\times$1 reconstruction at 1 ML coverage symmetrized dimers are found to…
We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface. Together with a surface lattice oxygen atom, the adsorbate is found to form a…
We present two recent applications of lattice-gas modeling techniques to electrochemical adsorption on catalytically active metal substrates: urea on Pt(100) and (bi)sulfate on Rh(111). Both involve the specific adsorption of small…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
B$_5$Se this work we investigate the Li adsorption properties of a hybrid 2D material, namely monolayer B5Se with first principles calculations. 2 dimensional B$_5$Se was found to have a distorted hexagonal structure with five B atoms and…
Simulation studies are undertaken for the system Ag/Au(100) by means of grand canonical Monte Carlo applied to a large lattice system. The interactions are calculated using the embedded atom model. The formation of adsorbed Ag phases of low…
The adsorption of 1,4-benzenediamine (BDA) on the Au(111) surface and azobenzene on the Ag(111) surface is investigated using density functional theory (DFT) with a non-local density functional (vdW-DF) and a semi-local…
Using self-assembly techniques, x-ray reflectivity measurements, and computer simulations, we study the effective interaction between charged polymer rods and surfaces. Long-time Brownian dynamics simulations are used to measure the…
Using density-functional-theory we study the electronic and structural properties of a monolayer of Cu on the fcc (100) and (111) surfaces of the late 4d transition metals, as well as a monolayer of Pd on Mo bcc(110). We calculate the…
We develop a lattice gas model for the drying of droplets of a nanoparticle suspension on a planar surface, using dynamical density functional theory (DDFT) to describe the time evolution of the solvent and nanoparticle density profiles.…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
In this work, we present an off-lattice Monte Carlo model of accretion and migration of hydrogen atoms on a rough surface of carbon dust grain. The migration of physisorbed atoms by means of thermal diffusion and quantum tunnelling through…