Related papers: Models for diffusion and island growth in metal mo…
In this manuscript we report helium atom scattering (HAS) measurements of the structure of the first H2O layer on Au(111). The interaction between H2O and Au(111) is believed to be particularly weak and conflicting evidence from several…
The effects of adsorbates on nucleation and growth of two-dimensional islands is investigated by kinetic Monte Carlo simulations and rate equation theory. The variation of island morphology with adsorbate parameters is discussed and the…
The interfacial behaviour of water remains a central question to fields as diverse as protein folding, friction and ice formation[1,2]. While the structural and dynamical properties of water at interfaces differ strongly from those in the…
The Kinetic Monte Carlo (KMC) method has become an important tool for examination of phenomena like surface diffusion and thin film growth because of its ability to carry out simulations for time scales that are relevant to experiments. But…
Detailed KMC-MD (kinetic Monte Carlo-molecular dynamics) simulations of hyperthermal energy (10-100 eV) copper homoepitaxy have revealed a re-entrant layer-by-layer growth mode at low temperatures (50K) and reasonable fluxes (1 ML/s). This…
We report results of density-functional theory calculations on the structural, magnetic, and electronic properties of (1x1)-structures of Co on Cu(001) for coverages up to two monolayers. In particular we discuss the tendency towards phase…
The microscopic model of atomic diffusion is considered to describe the short-range order relaxation kinetics within the f.c.c.-Ni-Fe Permalloys. The model takes into account both the discrete and anisotropic characters of atomic jumps…
We have investigated InGaAs layers grown by molecular-beam epitaxy on GaAs(001) by transmission electron microscopy (TEM) and photoluminescence spectroscopy. InGaAs layers with In-concentrations of 16, 25 and 28 % and respective thicknesses…
Growth, electronic and magnetic properties of $\gamma'$-Fe$_{4}$N atomic layers on Cu(001) are studied by scanning tunneling microscopy/spectroscopy and x-ray absorption spectroscopy/magnetic circular dichroism. A continuous film of ordered…
By simulating the dissociation of O2 molecules on the Be(0001) surface using the first-principles molecular dynamics approach, we propose a new atomistic model for the surface oxidation of sp metals. In our model, only the dissociation of…
We have carried out density functional theory based calculations of the size dependent formation energy and geometry of Pt islands on Ru(0001), to model Pt-Ru nanocatalysts which have been recently proposed as fuel cell anode. The Pt…
A two-dimensional, transient, multi-scale modeling approach is presented for predicting the magnitude and rate of percolation segregation for binary mixtures of granular material in a rotating drum and conical hopper. The model utilizes…
The stability of interfaces and the mechanisms of thin film growth on semiconductors are issues of central importance in electronic devices. These issues can only be understood through detailed study of the relevant microscopic processes.…
Using first-principles calculations within density functional theory, we study the energetics and kinetics of carbon nucleation in the early stages of epitaxial graphene growth on three representative stepped metal surfaces: Ir(111),…
We present controlled growth of c(2$\times$2)N islands on the (100) surface of Cu$_3$Au, which can be used as an insulating surface template for manipulation of magnetic adatoms. Compared to the commonly used Cu(100)/c(2$\times$2)N surface,…
Single-layer atom or vacancy clusters in the presence of electromigration are studied theoretically assuming an isotropic medium. A variety of distinctive behaviors distinguish the response in the three standard limiting cases of periphery…
The deposition of ultrathin Fe films on the Mo(110) surface at elevated temperatures results in the formation of distinctive nanowedge islands supported on a pseudomorphic Fe layer. We propose a model explaining the growth mode of these…
Island formation in strain-free heteroepitaxial deposition of thin films is analyzed using kinetic Monte Carlo simulations of two minimal lattice models and scaling approaches. The transition from layer-by-layer (LBL) to island (ISL) growth…
Monte Carlo simulations of an atomistic solid-on-solid model are used to study the effect of lattice misfit on the distribution of two-dimensional islands sizes as a function of coverage $\Theta$ in the submonolayer aggregation regime of…
We study the strain relaxation mechanisms of Cu on Pd(111) up to the monolayer regime using two different computational methodologies, basin-hopping global optimization and energy minimization with a repulsive bias potential. Our numerical…